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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3)transporters (2) Show 5 proteins XML

enzymes (3)transporters (2) Show 5 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2023-02-21 17:18:22 UTC

HMDB ID

HMDB0015050

Secondary Accession Numbers

HMDB15050

Metabolite Identification

Common Name

Phenformin

Description

Phenformin, also known as DBI or beta-pebg, belongs to the class of organic compounds known as biguanides. These are organic compounds containing two N-linked guanidines. Phenformin is a drug which is used for the reatment of type ii diabetes mellitus. Phenformin is an antidiabetic drug from the biguanide class. By October 1976, the FDA Endocrinology and Metabolism Advisory Committee recommended phenformin be removed from the market. Phenformin is a very strong basic compound (based on its pKa). Ciba-Geigy Corp resisted, claiming there was no satisfactory alternative for many patients. Phenformin protein binding in plasma is about 12 to 20%. Ralph Nader's Health Research Group put the US government under pressure to ban the drug.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0015050
     RDKit          3D
Phenformin
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.8496    1.0237    0.8009 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255   -0.0093    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936   -0.8734   -0.4134 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457   -0.2760    0.0225 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298    0.6739   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419    1.0128   -1.7385 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410    1.1940    0.3720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445    0.5782    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206    0.6542   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    0.0053   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033    0.7273    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899    0.0711    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519   -1.2839    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6836   -2.0139   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -1.3451   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2338    1.7190    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092   -1.9106   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2120   -0.4835   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803   -1.2201    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    1.7012   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    2.0740    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694    1.0851    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -0.4775    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    1.6956   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    0.0715   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687    1.7842    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4328    0.6201    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6848   -1.8097    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101   -3.0711   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -1.9172   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
M  END


  Mrv0541 02231215062D          

 15 15  0  0  0  0            999 V2000
    1.5223    0.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189   -0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355    0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961    0.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355   -1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486    0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172    0.5760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486   -0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303    0.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435    0.5760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -0.6617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601    0.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4732    0.5760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601   -0.6617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015050

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=N)NC(=N)NCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)

> <INCHI_KEY>
ICFJFFQQTFMIBG-UHFFFAOYSA-N

> <FORMULA>
C10H15N5

> <MOLECULAR_WEIGHT>
205.2596

> <EXACT_MASS>
205.132745505

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
22.143145874480144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-carbamimidamido-N-(2-phenylethyl)methanimidamide

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
0.8327289916666667

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.973029263601745

> <JCHEM_POLAR_SURFACE_AREA>
97.78

> <JCHEM_REFRACTIVITY>
80.7156

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenethylbiguanide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015050
     RDKit          3D
Phenformin
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.8496    1.0237    0.8009 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255   -0.0093    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936   -0.8734   -0.4134 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457   -0.2760    0.0225 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298    0.6739   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419    1.0128   -1.7385 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410    1.1940    0.3720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445    0.5782    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206    0.6542   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    0.0053   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033    0.7273    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899    0.0711    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519   -1.2839    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6836   -2.0139   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -1.3451   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2338    1.7190    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092   -1.9106   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2120   -0.4835   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803   -1.2201    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    1.7012   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    2.0740    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694    1.0851    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -0.4775    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    1.6956   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    0.0715   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687    1.7842    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4328    0.6201    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6848   -1.8097    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101   -3.0711   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -1.9172   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       2.842   0.301   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.511   1.075   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.835  -1.229   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.173   1.088   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.179   0.301   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.173  -1.990   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.504   0.314   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.152   1.075   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.504  -1.229   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.483   0.301   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -3.815   1.075   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -2.483  -1.235   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -5.152   0.301   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -6.483   1.075   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -5.152  -1.235   0.000  0.00  0.00           N+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4    9                                                       
CONECT    8    5   10                                                       
CONECT    9    6    7                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10   13                                                       
CONECT   12   10                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0015050
HETATM    1  N1  UNL     1       4.850   1.024   0.801  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.426  -0.009   0.158  1.00  0.00           C  
HETATM    3  N2  UNL     1       5.394  -0.873  -0.413  1.00  0.00           N  
HETATM    4  N3  UNL     1       3.046  -0.276   0.023  1.00  0.00           N  
HETATM    5  C2  UNL     1       2.130   0.674  -0.502  1.00  0.00           C  
HETATM    6  N4  UNL     1       2.242   1.013  -1.738  1.00  0.00           N  
HETATM    7  N5  UNL     1       1.141   1.194   0.372  1.00  0.00           N  
HETATM    8  C3  UNL     1      -0.144   0.578   0.592  1.00  0.00           C  
HETATM    9  C4  UNL     1      -1.021   0.654  -0.645  1.00  0.00           C  
HETATM   10  C5  UNL     1      -2.325   0.005  -0.358  1.00  0.00           C  
HETATM   11  C6  UNL     1      -3.403   0.727   0.156  1.00  0.00           C  
HETATM   12  C7  UNL     1      -4.590   0.071   0.402  1.00  0.00           C  
HETATM   13  C8  UNL     1      -4.752  -1.284   0.157  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.684  -2.014  -0.356  1.00  0.00           C  
HETATM   15  C10 UNL     1      -2.502  -1.345  -0.597  1.00  0.00           C  
HETATM   16  H1  UNL     1       4.234   1.719   1.256  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.309  -1.911  -0.320  1.00  0.00           H  
HETATM   18  H3  UNL     1       6.212  -0.483  -0.940  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.680  -1.220   0.324  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.616   1.701  -2.209  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.372   2.074   0.877  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.669   1.085   1.405  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.006  -0.478   0.914  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.187   1.696  -0.944  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.496   0.071  -1.440  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.269   1.784   0.344  1.00  0.00           H  
HETATM   27  H12 UNL     1      -5.433   0.620   0.801  1.00  0.00           H  
HETATM   28  H13 UNL     1      -5.685  -1.810   0.348  1.00  0.00           H  
HETATM   29  H14 UNL     1      -3.810  -3.071  -0.547  1.00  0.00           H  
HETATM   30  H15 UNL     1      -1.675  -1.917  -0.995  1.00  0.00           H  
CONECT    1    2    2   16
CONECT    2    3    4
CONECT    3   17   18
CONECT    4    5   19
CONECT    5    6    6    7
CONECT    6   20
CONECT    7    8   21
CONECT    8    9   22   23
CONECT    9   10   24   25
CONECT   10   11   11   15
CONECT   11   12   26
CONECT   12   13   13   27
CONECT   13   14   28
CONECT   14   15   15   29
CONECT   15   30
END

HMDB0015050
     RDKit          3D
Phenformin
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.8496    1.0237    0.8009 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255   -0.0093    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936   -0.8734   -0.4134 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457   -0.2760    0.0225 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298    0.6739   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419    1.0128   -1.7385 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410    1.1940    0.3720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445    0.5782    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206    0.6542   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    0.0053   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033    0.7273    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899    0.0711    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519   -1.2839    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6836   -2.0139   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -1.3451   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2338    1.7190    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092   -1.9106   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2120   -0.4835   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803   -1.2201    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    1.7012   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    2.0740    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694    1.0851    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -0.4775    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    1.6956   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    0.0715   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687    1.7842    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4328    0.6201    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6848   -1.8097    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101   -3.0711   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -1.9172   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
DBI	ChEBI
Fenformina	ChEBI
Phenformine	ChEBI
Phenforminum	ChEBI
beta-Pebg	HMDB
beta-Phenethybiguanide	HMDB
beta-Phenethylbiguanide	HMDB
Fenformin	HMDB
N-Phenethylbiguanide hydrochloride	HMDB
PEDG	HMDB
Phenethylbiguanide hydrochloride	HMDB
Phenethyldiguanide	HMDB
Phenformin HCL	HMDB
Phenformin hydrochloride	HMDB
Phenformine HCL	HMDB
Phenoformine hydrochloride	HMDB
Phenylethylbiguanide	HMDB

Chemical Formula

C₁₀H₁₅N₅

Average Molecular Weight

205.2596

Monoisotopic Molecular Weight

205.132745505

IUPAC Name

1-carbamimidamido-N-(2-phenylethyl)methanimidamide

Traditional Name

phenethylbiguanide

CAS Registry Number

114-86-3

SMILES

NC(=N)NC(=N)NCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)

InChI Key

ICFJFFQQTFMIBG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biguanides. These are organic compounds containing two N-linked guanidines.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Guanidines

Direct Parent

Biguanides

Alternative Parents

Substituents

Biguanide
Benzenoid
Monocyclic benzene moiety
Carboximidamide
Organopnictogen compound
Hydrocarbon derivative
Imine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

biguanides (CHEBI:8064 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0015050)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	175 - 178 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.23 g/L	Not Available
LogP	0.1	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.23 g/L	ALOGPS
logP	-0.72	ALOGPS
logP	0.83	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	11.97	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	97.78 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	80.72 m³·mol⁻¹	ChemAxon
Polarizability	22.14 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	148.357	31661259
DarkChem	[M-H]-	146.477	31661259
DeepCCS	[M+H]+	150.16	30932474
DeepCCS	[M-H]-	147.802	30932474
DeepCCS	[M-2H]-	182.823	30932474
DeepCCS	[M+Na]+	157.727	30932474
AllCCS	[M+H]+	146.1	32859911
AllCCS	[M+H-H2O]+	142.2	32859911
AllCCS	[M+NH4]+	149.7	32859911
AllCCS	[M+Na]+	150.8	32859911
AllCCS	[M-H]-	148.8	32859911
AllCCS	[M+Na-2H]-	149.4	32859911
AllCCS	[M+HCOO]-	150.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phenformin	NC(=N)NC(=N)NCCC1=CC=CC=C1	3711.8	Standard polar	33892256
Phenformin	NC(=N)NC(=N)NCCC1=CC=CC=C1	1652.3	Standard non polar	33892256
Phenformin	NC(=N)NC(=N)NCCC1=CC=CC=C1	2251.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phenformin,1TMS,isomer #1	C[Si](C)(C)NC(=N)NC(=N)NCCC1=CC=CC=C1	2587.8	Semi standard non polar	33892256
Phenformin,1TMS,isomer #1	C[Si](C)(C)NC(=N)NC(=N)NCCC1=CC=CC=C1	2128.8	Standard non polar	33892256
Phenformin,1TMS,isomer #1	C[Si](C)(C)NC(=N)NC(=N)NCCC1=CC=CC=C1	3699.1	Standard polar	33892256
Phenformin,1TMS,isomer #2	C[Si](C)(C)N=C(N)NC(=N)NCCC1=CC=CC=C1	2400.2	Semi standard non polar	33892256
Phenformin,1TMS,isomer #2	C[Si](C)(C)N=C(N)NC(=N)NCCC1=CC=CC=C1	2119.6	Standard non polar	33892256
Phenformin,1TMS,isomer #2	C[Si](C)(C)N=C(N)NC(=N)NCCC1=CC=CC=C1	3670.0	Standard polar	33892256
Phenformin,1TMS,isomer #3	C[Si](C)(C)N(C(=N)N)C(=N)NCCC1=CC=CC=C1	2480.0	Semi standard non polar	33892256
Phenformin,1TMS,isomer #3	C[Si](C)(C)N(C(=N)N)C(=N)NCCC1=CC=CC=C1	2175.7	Standard non polar	33892256
Phenformin,1TMS,isomer #3	C[Si](C)(C)N(C(=N)N)C(=N)NCCC1=CC=CC=C1	3613.8	Standard polar	33892256
Phenformin,1TMS,isomer #4	C[Si](C)(C)N=C(NCCC1=CC=CC=C1)NC(=N)N	2421.5	Semi standard non polar	33892256
Phenformin,1TMS,isomer #4	C[Si](C)(C)N=C(NCCC1=CC=CC=C1)NC(=N)N	2000.3	Standard non polar	33892256
Phenformin,1TMS,isomer #4	C[Si](C)(C)N=C(NCCC1=CC=CC=C1)NC(=N)N	3821.0	Standard polar	33892256
Phenformin,1TMS,isomer #5	C[Si](C)(C)N(CCC1=CC=CC=C1)C(=N)NC(=N)N	2467.2	Semi standard non polar	33892256
Phenformin,1TMS,isomer #5	C[Si](C)(C)N(CCC1=CC=CC=C1)C(=N)NC(=N)N	2178.1	Standard non polar	33892256
Phenformin,1TMS,isomer #5	C[Si](C)(C)N(CCC1=CC=CC=C1)C(=N)NC(=N)N	3914.7	Standard polar	33892256
Phenformin,2TMS,isomer #1	C[Si](C)(C)N(C(=N)NC(=N)NCCC1=CC=CC=C1)[Si](C)(C)C	2628.4	Semi standard non polar	33892256
Phenformin,2TMS,isomer #1	C[Si](C)(C)N(C(=N)NC(=N)NCCC1=CC=CC=C1)[Si](C)(C)C	2287.3	Standard non polar	33892256
Phenformin,2TMS,isomer #1	C[Si](C)(C)N(C(=N)NC(=N)NCCC1=CC=CC=C1)[Si](C)(C)C	3584.2	Standard polar	33892256
Phenformin,2TMS,isomer #10	C[Si](C)(C)N(CCC1=CC=CC=C1)C(=N)N(C(=N)N)[Si](C)(C)C	2405.2	Semi standard non polar	33892256
Phenformin,2TMS,isomer #10	C[Si](C)(C)N(CCC1=CC=CC=C1)C(=N)N(C(=N)N)[Si](C)(C)C	2336.5	Standard non polar	33892256
Phenformin,2TMS,isomer #10	C[Si](C)(C)N(CCC1=CC=CC=C1)C(=N)N(C(=N)N)[Si](C)(C)C	3587.4	Standard polar	33892256
Phenformin,2TMS,isomer #11	C[Si](C)(C)N=C(NC(=N)N)N(CCC1=CC=CC=C1)[Si](C)(C)C	2377.7	Semi standard non polar	33892256
Phenformin,2TMS,isomer #11	C[Si](C)(C)N=C(NC(=N)N)N(CCC1=CC=CC=C1)[Si](C)(C)C	2102.6	Standard non polar	33892256
Phenformin,2TMS,isomer #11	C[Si](C)(C)N=C(NC(=N)N)N(CCC1=CC=CC=C1)[Si](C)(C)C	3777.9	Standard polar	33892256
Phenformin,2TMS,isomer #2	C[Si](C)(C)N=C(NC(=N)NCCC1=CC=CC=C1)N[Si](C)(C)C	2495.7	Semi standard non polar	33892256
Phenformin,2TMS,isomer #2	C[Si](C)(C)N=C(NC(=N)NCCC1=CC=CC=C1)N[Si](C)(C)C	2056.5	Standard non polar	33892256
Phenformin,2TMS,isomer #2	C[Si](C)(C)N=C(NC(=N)NCCC1=CC=CC=C1)N[Si](C)(C)C	3628.4	Standard polar	33892256
Phenformin,2TMS,isomer #3	C[Si](C)(C)NC(=N)N(C(=N)NCCC1=CC=CC=C1)[Si](C)(C)C	2526.8	Semi standard non polar	33892256
Phenformin,2TMS,isomer #3	C[Si](C)(C)NC(=N)N(C(=N)NCCC1=CC=CC=C1)[Si](C)(C)C	2249.0	Standard non polar	33892256
Phenformin,2TMS,isomer #3	C[Si](C)(C)NC(=N)N(C(=N)NCCC1=CC=CC=C1)[Si](C)(C)C	3423.2	Standard polar	33892256
Phenformin,2TMS,isomer #4	C[Si](C)(C)N=C(NCCC1=CC=CC=C1)NC(=N)N[Si](C)(C)C	2487.9	Semi standard non polar	33892256
Phenformin,2TMS,isomer #4	C[Si](C)(C)N=C(NCCC1=CC=CC=C1)NC(=N)N[Si](C)(C)C	2125.8	Standard non polar	33892256
Phenformin,2TMS,isomer #4	C[Si](C)(C)N=C(NCCC1=CC=CC=C1)NC(=N)N[Si](C)(C)C	3610.6	Standard polar	33892256
Phenformin,2TMS,isomer #5	C[Si](C)(C)NC(=N)NC(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C	2551.3	Semi standard non polar	33892256
Phenformin,2TMS,isomer #5	C[Si](C)(C)NC(=N)NC(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C	2275.8	Standard non polar	33892256
Phenformin,2TMS,isomer #5	C[Si](C)(C)NC(=N)NC(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C	3583.0	Standard polar	33892256
Phenformin,2TMS,isomer #6	C[Si](C)(C)N=C(N)N(C(=N)NCCC1=CC=CC=C1)[Si](C)(C)C	2361.1	Semi standard non polar	33892256
Phenformin,2TMS,isomer #6	C[Si](C)(C)N=C(N)N(C(=N)NCCC1=CC=CC=C1)[Si](C)(C)C	2200.3	Standard non polar	33892256
Phenformin,2TMS,isomer #6	C[Si](C)(C)N=C(N)N(C(=N)NCCC1=CC=CC=C1)[Si](C)(C)C	3502.3	Standard polar	33892256
Phenformin,2TMS,isomer #7	C[Si](C)(C)N=C(N)NC(=N[Si](C)(C)C)NCCC1=CC=CC=C1	2333.8	Semi standard non polar	33892256
Phenformin,2TMS,isomer #7	C[Si](C)(C)N=C(N)NC(=N[Si](C)(C)C)NCCC1=CC=CC=C1	1993.6	Standard non polar	33892256
Phenformin,2TMS,isomer #7	C[Si](C)(C)N=C(N)NC(=N[Si](C)(C)C)NCCC1=CC=CC=C1	3666.5	Standard polar	33892256
Phenformin,2TMS,isomer #8	C[Si](C)(C)N=C(N)NC(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C	2356.6	Semi standard non polar	33892256
Phenformin,2TMS,isomer #8	C[Si](C)(C)N=C(N)NC(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C	2259.0	Standard non polar	33892256
Phenformin,2TMS,isomer #8	C[Si](C)(C)N=C(N)NC(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C	3662.9	Standard polar	33892256
Phenformin,2TMS,isomer #9	C[Si](C)(C)N=C(NCCC1=CC=CC=C1)N(C(=N)N)[Si](C)(C)C	2344.8	Semi standard non polar	33892256
Phenformin,2TMS,isomer #9	C[Si](C)(C)N=C(NCCC1=CC=CC=C1)N(C(=N)N)[Si](C)(C)C	2138.2	Standard non polar	33892256
Phenformin,2TMS,isomer #9	C[Si](C)(C)N=C(NCCC1=CC=CC=C1)N(C(=N)N)[Si](C)(C)C	3547.3	Standard polar	33892256
Phenformin,3TMS,isomer #1	C[Si](C)(C)N=C(NC(=N)NCCC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	2489.2	Semi standard non polar	33892256
Phenformin,3TMS,isomer #1	C[Si](C)(C)N=C(NC(=N)NCCC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	2230.2	Standard non polar	33892256
Phenformin,3TMS,isomer #1	C[Si](C)(C)N=C(NC(=N)NCCC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	3384.9	Standard polar	33892256
Phenformin,3TMS,isomer #10	C[Si](C)(C)N=C(NC(=N)N[Si](C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C	2447.4	Semi standard non polar	33892256
Phenformin,3TMS,isomer #10	C[Si](C)(C)N=C(NC(=N)N[Si](C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C	2217.4	Standard non polar	33892256
Phenformin,3TMS,isomer #10	C[Si](C)(C)N=C(NC(=N)N[Si](C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C	3448.0	Standard polar	33892256
Phenformin,3TMS,isomer #11	C[Si](C)(C)N=C(N)N(C(=N[Si](C)(C)C)NCCC1=CC=CC=C1)[Si](C)(C)C	2305.4	Semi standard non polar	33892256
Phenformin,3TMS,isomer #11	C[Si](C)(C)N=C(N)N(C(=N[Si](C)(C)C)NCCC1=CC=CC=C1)[Si](C)(C)C	2016.5	Standard non polar	33892256
Phenformin,3TMS,isomer #11	C[Si](C)(C)N=C(N)N(C(=N[Si](C)(C)C)NCCC1=CC=CC=C1)[Si](C)(C)C	3468.5	Standard polar	33892256
Phenformin,3TMS,isomer #12	C[Si](C)(C)N=C(N)N(C(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2341.7	Semi standard non polar	33892256
Phenformin,3TMS,isomer #12	C[Si](C)(C)N=C(N)N(C(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2351.1	Standard non polar	33892256
Phenformin,3TMS,isomer #12	C[Si](C)(C)N=C(N)N(C(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3485.8	Standard polar	33892256
Phenformin,3TMS,isomer #13	C[Si](C)(C)N=C(N)NC(=N[Si](C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C	2314.2	Semi standard non polar	33892256
Phenformin,3TMS,isomer #13	C[Si](C)(C)N=C(N)NC(=N[Si](C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C	2024.3	Standard non polar	33892256
Phenformin,3TMS,isomer #13	C[Si](C)(C)N=C(N)NC(=N[Si](C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C	3599.5	Standard polar	33892256
Phenformin,3TMS,isomer #14	C[Si](C)(C)N=C(N(CCC1=CC=CC=C1)[Si](C)(C)C)N(C(=N)N)[Si](C)(C)C	2313.7	Semi standard non polar	33892256
Phenformin,3TMS,isomer #14	C[Si](C)(C)N=C(N(CCC1=CC=CC=C1)[Si](C)(C)C)N(C(=N)N)[Si](C)(C)C	2247.3	Standard non polar	33892256
Phenformin,3TMS,isomer #14	C[Si](C)(C)N=C(N(CCC1=CC=CC=C1)[Si](C)(C)C)N(C(=N)N)[Si](C)(C)C	3398.0	Standard polar	33892256
Phenformin,3TMS,isomer #2	C[Si](C)(C)N(C(=N)NCCC1=CC=CC=C1)C(=N)N([Si](C)(C)C)[Si](C)(C)C	2476.4	Semi standard non polar	33892256
Phenformin,3TMS,isomer #2	C[Si](C)(C)N(C(=N)NCCC1=CC=CC=C1)C(=N)N([Si](C)(C)C)[Si](C)(C)C	2444.4	Standard non polar	33892256
Phenformin,3TMS,isomer #2	C[Si](C)(C)N(C(=N)NCCC1=CC=CC=C1)C(=N)N([Si](C)(C)C)[Si](C)(C)C	3311.1	Standard polar	33892256
Phenformin,3TMS,isomer #3	C[Si](C)(C)N=C(NCCC1=CC=CC=C1)NC(=N)N([Si](C)(C)C)[Si](C)(C)C	2433.5	Semi standard non polar	33892256
Phenformin,3TMS,isomer #3	C[Si](C)(C)N=C(NCCC1=CC=CC=C1)NC(=N)N([Si](C)(C)C)[Si](C)(C)C	2298.1	Standard non polar	33892256
Phenformin,3TMS,isomer #3	C[Si](C)(C)N=C(NCCC1=CC=CC=C1)NC(=N)N([Si](C)(C)C)[Si](C)(C)C	3497.1	Standard polar	33892256
Phenformin,3TMS,isomer #4	C[Si](C)(C)N(CCC1=CC=CC=C1)C(=N)NC(=N)N([Si](C)(C)C)[Si](C)(C)C	2525.4	Semi standard non polar	33892256
Phenformin,3TMS,isomer #4	C[Si](C)(C)N(CCC1=CC=CC=C1)C(=N)NC(=N)N([Si](C)(C)C)[Si](C)(C)C	2443.9	Standard non polar	33892256
Phenformin,3TMS,isomer #4	C[Si](C)(C)N(CCC1=CC=CC=C1)C(=N)NC(=N)N([Si](C)(C)C)[Si](C)(C)C	3444.9	Standard polar	33892256
Phenformin,3TMS,isomer #5	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C(=N)NCCC1=CC=CC=C1)[Si](C)(C)C	2412.1	Semi standard non polar	33892256
Phenformin,3TMS,isomer #5	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C(=N)NCCC1=CC=CC=C1)[Si](C)(C)C	2245.8	Standard non polar	33892256
Phenformin,3TMS,isomer #5	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C(=N)NCCC1=CC=CC=C1)[Si](C)(C)C	3255.2	Standard polar	33892256
Phenformin,3TMS,isomer #6	C[Si](C)(C)N=C(NCCC1=CC=CC=C1)NC(=N[Si](C)(C)C)N[Si](C)(C)C	2406.2	Semi standard non polar	33892256
Phenformin,3TMS,isomer #6	C[Si](C)(C)N=C(NCCC1=CC=CC=C1)NC(=N[Si](C)(C)C)N[Si](C)(C)C	2013.3	Standard non polar	33892256
Phenformin,3TMS,isomer #6	C[Si](C)(C)N=C(NCCC1=CC=CC=C1)NC(=N[Si](C)(C)C)N[Si](C)(C)C	3541.0	Standard polar	33892256
Phenformin,3TMS,isomer #7	C[Si](C)(C)N=C(NC(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	2435.1	Semi standard non polar	33892256
Phenformin,3TMS,isomer #7	C[Si](C)(C)N=C(NC(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	2210.7	Standard non polar	33892256
Phenformin,3TMS,isomer #7	C[Si](C)(C)N=C(NC(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	3490.5	Standard polar	33892256
Phenformin,3TMS,isomer #8	C[Si](C)(C)N=C(NCCC1=CC=CC=C1)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C	2406.2	Semi standard non polar	33892256
Phenformin,3TMS,isomer #8	C[Si](C)(C)N=C(NCCC1=CC=CC=C1)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C	2260.7	Standard non polar	33892256
Phenformin,3TMS,isomer #8	C[Si](C)(C)N=C(NCCC1=CC=CC=C1)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C	3338.8	Standard polar	33892256
Phenformin,3TMS,isomer #9	C[Si](C)(C)NC(=N)N(C(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2458.2	Semi standard non polar	33892256
Phenformin,3TMS,isomer #9	C[Si](C)(C)NC(=N)N(C(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2425.3	Standard non polar	33892256
Phenformin,3TMS,isomer #9	C[Si](C)(C)NC(=N)N(C(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3323.1	Standard polar	33892256
Phenformin,4TMS,isomer #1	C[Si](C)(C)N=C(N(C(=N)NCCC1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2433.0	Semi standard non polar	33892256
Phenformin,4TMS,isomer #1	C[Si](C)(C)N=C(N(C(=N)NCCC1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2425.4	Standard non polar	33892256
Phenformin,4TMS,isomer #1	C[Si](C)(C)N=C(N(C(=N)NCCC1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3004.2	Standard polar	33892256
Phenformin,4TMS,isomer #10	C[Si](C)(C)N=C(N(CCC1=CC=CC=C1)[Si](C)(C)C)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C	2428.9	Semi standard non polar	33892256
Phenformin,4TMS,isomer #10	C[Si](C)(C)N=C(N(CCC1=CC=CC=C1)[Si](C)(C)C)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C	2365.2	Standard non polar	33892256
Phenformin,4TMS,isomer #10	C[Si](C)(C)N=C(N(CCC1=CC=CC=C1)[Si](C)(C)C)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C	3099.9	Standard polar	33892256
Phenformin,4TMS,isomer #11	C[Si](C)(C)N=C(N)N(C(=N[Si](C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2306.6	Semi standard non polar	33892256
Phenformin,4TMS,isomer #11	C[Si](C)(C)N=C(N)N(C(=N[Si](C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2063.0	Standard non polar	33892256
Phenformin,4TMS,isomer #11	C[Si](C)(C)N=C(N)N(C(=N[Si](C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3350.0	Standard polar	33892256
Phenformin,4TMS,isomer #2	C[Si](C)(C)N=C(NCCC1=CC=CC=C1)NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2393.4	Semi standard non polar	33892256
Phenformin,4TMS,isomer #2	C[Si](C)(C)N=C(NCCC1=CC=CC=C1)NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2136.7	Standard non polar	33892256
Phenformin,4TMS,isomer #2	C[Si](C)(C)N=C(NCCC1=CC=CC=C1)NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3337.7	Standard polar	33892256
Phenformin,4TMS,isomer #3	C[Si](C)(C)N=C(NC(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2463.5	Semi standard non polar	33892256
Phenformin,4TMS,isomer #3	C[Si](C)(C)N=C(NC(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2354.0	Standard non polar	33892256
Phenformin,4TMS,isomer #3	C[Si](C)(C)N=C(NC(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3268.8	Standard polar	33892256
Phenformin,4TMS,isomer #4	C[Si](C)(C)N=C(NCCC1=CC=CC=C1)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2396.0	Semi standard non polar	33892256
Phenformin,4TMS,isomer #4	C[Si](C)(C)N=C(NCCC1=CC=CC=C1)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2457.6	Standard non polar	33892256
Phenformin,4TMS,isomer #4	C[Si](C)(C)N=C(NCCC1=CC=CC=C1)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3212.4	Standard polar	33892256
Phenformin,4TMS,isomer #5	C[Si](C)(C)N(CCC1=CC=CC=C1)C(=N)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2472.7	Semi standard non polar	33892256
Phenformin,4TMS,isomer #5	C[Si](C)(C)N(CCC1=CC=CC=C1)C(=N)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2617.7	Standard non polar	33892256
Phenformin,4TMS,isomer #5	C[Si](C)(C)N(CCC1=CC=CC=C1)C(=N)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3198.2	Standard polar	33892256
Phenformin,4TMS,isomer #6	C[Si](C)(C)N=C(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C	2447.6	Semi standard non polar	33892256
Phenformin,4TMS,isomer #6	C[Si](C)(C)N=C(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C	2364.2	Standard non polar	33892256
Phenformin,4TMS,isomer #6	C[Si](C)(C)N=C(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C	3323.3	Standard polar	33892256
Phenformin,4TMS,isomer #7	C[Si](C)(C)N=C(NCCC1=CC=CC=C1)N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2371.4	Semi standard non polar	33892256
Phenformin,4TMS,isomer #7	C[Si](C)(C)N=C(NCCC1=CC=CC=C1)N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2082.1	Standard non polar	33892256
Phenformin,4TMS,isomer #7	C[Si](C)(C)N=C(NCCC1=CC=CC=C1)N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	3171.6	Standard polar	33892256
Phenformin,4TMS,isomer #8	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2418.1	Semi standard non polar	33892256
Phenformin,4TMS,isomer #8	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2386.4	Standard non polar	33892256
Phenformin,4TMS,isomer #8	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3143.4	Standard polar	33892256
Phenformin,4TMS,isomer #9	C[Si](C)(C)N=C(NC(=N[Si](C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	2408.1	Semi standard non polar	33892256
Phenformin,4TMS,isomer #9	C[Si](C)(C)N=C(NC(=N[Si](C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	2055.0	Standard non polar	33892256
Phenformin,4TMS,isomer #9	C[Si](C)(C)N=C(NC(=N[Si](C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	3380.6	Standard polar	33892256
Phenformin,5TMS,isomer #1	C[Si](C)(C)N=C(NCCC1=CC=CC=C1)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2388.9	Semi standard non polar	33892256
Phenformin,5TMS,isomer #1	C[Si](C)(C)N=C(NCCC1=CC=CC=C1)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2194.9	Standard non polar	33892256
Phenformin,5TMS,isomer #1	C[Si](C)(C)N=C(NCCC1=CC=CC=C1)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2911.4	Standard polar	33892256
Phenformin,5TMS,isomer #2	C[Si](C)(C)N=C(N(C(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2474.4	Semi standard non polar	33892256
Phenformin,5TMS,isomer #2	C[Si](C)(C)N=C(N(C(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2513.2	Standard non polar	33892256
Phenformin,5TMS,isomer #2	C[Si](C)(C)N=C(N(C(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2894.3	Standard polar	33892256
Phenformin,5TMS,isomer #3	C[Si](C)(C)N=C(NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C	2425.2	Semi standard non polar	33892256
Phenformin,5TMS,isomer #3	C[Si](C)(C)N=C(NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C	2140.8	Standard non polar	33892256
Phenformin,5TMS,isomer #3	C[Si](C)(C)N=C(NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C	3173.0	Standard polar	33892256
Phenformin,5TMS,isomer #4	C[Si](C)(C)N=C(N(CCC1=CC=CC=C1)[Si](C)(C)C)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2450.4	Semi standard non polar	33892256
Phenformin,5TMS,isomer #4	C[Si](C)(C)N=C(N(CCC1=CC=CC=C1)[Si](C)(C)C)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2501.4	Standard non polar	33892256
Phenformin,5TMS,isomer #4	C[Si](C)(C)N=C(N(CCC1=CC=CC=C1)[Si](C)(C)C)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2958.5	Standard polar	33892256
Phenformin,5TMS,isomer #5	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C(=N[Si](C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2393.0	Semi standard non polar	33892256
Phenformin,5TMS,isomer #5	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C(=N[Si](C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2137.2	Standard non polar	33892256
Phenformin,5TMS,isomer #5	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C(=N[Si](C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2919.0	Standard polar	33892256
Phenformin,6TMS,isomer #1	C[Si](C)(C)N=C(N(CCC1=CC=CC=C1)[Si](C)(C)C)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2473.2	Semi standard non polar	33892256
Phenformin,6TMS,isomer #1	C[Si](C)(C)N=C(N(CCC1=CC=CC=C1)[Si](C)(C)C)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2301.1	Standard non polar	33892256
Phenformin,6TMS,isomer #1	C[Si](C)(C)N=C(N(CCC1=CC=CC=C1)[Si](C)(C)C)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2667.3	Standard polar	33892256
Phenformin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)NC(=N)NCCC1=CC=CC=C1	2767.4	Semi standard non polar	33892256
Phenformin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)NC(=N)NCCC1=CC=CC=C1	2388.4	Standard non polar	33892256
Phenformin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)NC(=N)NCCC1=CC=CC=C1	3708.3	Standard polar	33892256
Phenformin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)NC(=N)NCCC1=CC=CC=C1	2618.9	Semi standard non polar	33892256
Phenformin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)NC(=N)NCCC1=CC=CC=C1	2350.0	Standard non polar	33892256
Phenformin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)NC(=N)NCCC1=CC=CC=C1	3745.8	Standard polar	33892256
Phenformin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=N)N)C(=N)NCCC1=CC=CC=C1	2639.4	Semi standard non polar	33892256
Phenformin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=N)N)C(=N)NCCC1=CC=CC=C1	2429.8	Standard non polar	33892256
Phenformin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=N)N)C(=N)NCCC1=CC=CC=C1	3657.4	Standard polar	33892256
Phenformin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(NCCC1=CC=CC=C1)NC(=N)N	2604.6	Semi standard non polar	33892256
Phenformin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(NCCC1=CC=CC=C1)NC(=N)N	2240.4	Standard non polar	33892256
Phenformin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(NCCC1=CC=CC=C1)NC(=N)N	3859.2	Standard polar	33892256
Phenformin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCC1=CC=CC=C1)C(=N)NC(=N)N	2623.9	Semi standard non polar	33892256
Phenformin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCC1=CC=CC=C1)C(=N)NC(=N)N	2414.3	Standard non polar	33892256
Phenformin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCC1=CC=CC=C1)C(=N)NC(=N)N	3945.8	Standard polar	33892256
Phenformin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=N)NC(=N)NCCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2921.6	Semi standard non polar	33892256
Phenformin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=N)NC(=N)NCCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2723.9	Standard non polar	33892256
Phenformin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=N)NC(=N)NCCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3588.9	Standard polar	33892256
Phenformin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCC1=CC=CC=C1)C(=N)N(C(=N)N)[Si](C)(C)C(C)(C)C	2798.9	Semi standard non polar	33892256
Phenformin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCC1=CC=CC=C1)C(=N)N(C(=N)N)[Si](C)(C)C(C)(C)C	2759.6	Standard non polar	33892256
Phenformin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCC1=CC=CC=C1)C(=N)N(C(=N)N)[Si](C)(C)C(C)(C)C	3648.3	Standard polar	33892256
Phenformin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(NC(=N)N)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2764.7	Semi standard non polar	33892256
Phenformin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(NC(=N)N)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2491.7	Standard non polar	33892256
Phenformin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(NC(=N)N)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3797.3	Standard polar	33892256
Phenformin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NC(=N)NCCC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C	2874.2	Semi standard non polar	33892256
Phenformin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NC(=N)NCCC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C	2509.1	Standard non polar	33892256
Phenformin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NC(=N)NCCC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C	3589.0	Standard polar	33892256
Phenformin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)N(C(=N)NCCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2891.1	Semi standard non polar	33892256
Phenformin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)N(C(=N)NCCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2719.0	Standard non polar	33892256
Phenformin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)N(C(=N)NCCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3463.8	Standard polar	33892256
Phenformin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(NCCC1=CC=CC=C1)NC(=N)N[Si](C)(C)C(C)(C)C	2889.1	Semi standard non polar	33892256
Phenformin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(NCCC1=CC=CC=C1)NC(=N)N[Si](C)(C)C(C)(C)C	2576.6	Standard non polar	33892256
Phenformin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(NCCC1=CC=CC=C1)NC(=N)N[Si](C)(C)C(C)(C)C	3587.2	Standard polar	33892256
Phenformin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=N)NC(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2906.7	Semi standard non polar	33892256
Phenformin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=N)NC(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2723.9	Standard non polar	33892256
Phenformin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=N)NC(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3591.3	Standard polar	33892256
Phenformin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(N)N(C(=N)NCCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2771.1	Semi standard non polar	33892256
Phenformin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(N)N(C(=N)NCCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2629.4	Standard non polar	33892256
Phenformin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(N)N(C(=N)NCCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3606.2	Standard polar	33892256
Phenformin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)NC(=N[Si](C)(C)C(C)(C)C)NCCC1=CC=CC=C1	2774.9	Semi standard non polar	33892256
Phenformin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)NC(=N[Si](C)(C)C(C)(C)C)NCCC1=CC=CC=C1	2398.1	Standard non polar	33892256
Phenformin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)NC(=N[Si](C)(C)C(C)(C)C)NCCC1=CC=CC=C1	3731.3	Standard polar	33892256
Phenformin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C(N)NC(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2766.7	Semi standard non polar	33892256
Phenformin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C(N)NC(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2673.6	Standard non polar	33892256
Phenformin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C(N)NC(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3741.7	Standard polar	33892256
Phenformin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(NCCC1=CC=CC=C1)N(C(=N)N)[Si](C)(C)C(C)(C)C	2760.2	Semi standard non polar	33892256
Phenformin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(NCCC1=CC=CC=C1)N(C(=N)N)[Si](C)(C)C(C)(C)C	2541.4	Standard non polar	33892256
Phenformin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(NCCC1=CC=CC=C1)N(C(=N)N)[Si](C)(C)C(C)(C)C	3610.4	Standard polar	33892256
Phenformin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(NC(=N)NCCC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3054.5	Semi standard non polar	33892256
Phenformin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(NC(=N)NCCC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2795.0	Standard non polar	33892256
Phenformin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(NC(=N)NCCC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3453.7	Standard polar	33892256
Phenformin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(NC(=N)N[Si](C)(C)C(C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3073.5	Semi standard non polar	33892256
Phenformin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(NC(=N)N[Si](C)(C)C(C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2763.4	Standard non polar	33892256
Phenformin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(NC(=N)N[Si](C)(C)C(C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3510.8	Standard polar	33892256
Phenformin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N)N(C(=N[Si](C)(C)C(C)(C)C)NCCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2906.8	Semi standard non polar	33892256
Phenformin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N)N(C(=N[Si](C)(C)C(C)(C)C)NCCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2505.2	Standard non polar	33892256
Phenformin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N)N(C(=N[Si](C)(C)C(C)(C)C)NCCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3626.3	Standard polar	33892256
Phenformin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C(N)N(C(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2986.6	Semi standard non polar	33892256
Phenformin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C(N)N(C(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2922.6	Standard non polar	33892256
Phenformin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C(N)N(C(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3649.7	Standard polar	33892256
Phenformin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N=C(N)NC(=N[Si](C)(C)C(C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2949.0	Semi standard non polar	33892256
Phenformin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N=C(N)NC(=N[Si](C)(C)C(C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2521.5	Standard non polar	33892256
Phenformin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N=C(N)NC(=N[Si](C)(C)C(C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3724.2	Standard polar	33892256
Phenformin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C(N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C(=N)N)[Si](C)(C)C(C)(C)C	2972.8	Semi standard non polar	33892256
Phenformin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C(N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C(=N)N)[Si](C)(C)C(C)(C)C	2773.4	Standard non polar	33892256
Phenformin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C(N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C(=N)N)[Si](C)(C)C(C)(C)C	3557.7	Standard polar	33892256
Phenformin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=N)NCCC1=CC=CC=C1)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3035.4	Semi standard non polar	33892256
Phenformin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=N)NCCC1=CC=CC=C1)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3015.2	Standard non polar	33892256
Phenformin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=N)NCCC1=CC=CC=C1)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3412.6	Standard polar	33892256
Phenformin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(NCCC1=CC=CC=C1)NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3052.1	Semi standard non polar	33892256
Phenformin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(NCCC1=CC=CC=C1)NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2900.0	Standard non polar	33892256
Phenformin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(NCCC1=CC=CC=C1)NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3525.1	Standard polar	33892256
Phenformin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCC1=CC=CC=C1)C(=N)NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3105.5	Semi standard non polar	33892256
Phenformin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCC1=CC=CC=C1)C(=N)NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3027.6	Standard non polar	33892256
Phenformin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCC1=CC=CC=C1)C(=N)NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3507.2	Standard polar	33892256
Phenformin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C(=N)NCCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3000.3	Semi standard non polar	33892256
Phenformin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C(=N)NCCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2792.8	Standard non polar	33892256
Phenformin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C(=N)NCCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3376.2	Standard polar	33892256
Phenformin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(NCCC1=CC=CC=C1)NC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3031.6	Semi standard non polar	33892256
Phenformin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(NCCC1=CC=CC=C1)NC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2530.8	Standard non polar	33892256
Phenformin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(NCCC1=CC=CC=C1)NC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3541.7	Standard polar	33892256
Phenformin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(NC(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3050.8	Semi standard non polar	33892256
Phenformin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(NC(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2802.7	Standard non polar	33892256
Phenformin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(NC(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3528.6	Standard polar	33892256
Phenformin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C(NCCC1=CC=CC=C1)N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3014.2	Semi standard non polar	33892256
Phenformin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C(NCCC1=CC=CC=C1)N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2826.5	Standard non polar	33892256
Phenformin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C(NCCC1=CC=CC=C1)N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3434.6	Standard polar	33892256
Phenformin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=N)N(C(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3077.8	Semi standard non polar	33892256
Phenformin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=N)N(C(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3029.6	Standard non polar	33892256
Phenformin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=N)N(C(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3444.5	Standard polar	33892256
Phenformin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(N(C(=N)NCCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3230.3	Semi standard non polar	33892256
Phenformin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(N(C(=N)NCCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3079.6	Standard non polar	33892256
Phenformin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(N(C(=N)NCCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3254.3	Standard polar	33892256
Phenformin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3257.2	Semi standard non polar	33892256
Phenformin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3021.5	Standard non polar	33892256
Phenformin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3330.1	Standard polar	33892256
Phenformin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N)N(C(=N[Si](C)(C)C(C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3171.1	Semi standard non polar	33892256
Phenformin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N)N(C(=N[Si](C)(C)C(C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2741.8	Standard non polar	33892256
Phenformin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N)N(C(=N[Si](C)(C)C(C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3630.1	Standard polar	33892256
Phenformin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NCCC1=CC=CC=C1)NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3196.1	Semi standard non polar	33892256
Phenformin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NCCC1=CC=CC=C1)NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2786.1	Standard non polar	33892256
Phenformin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NCCC1=CC=CC=C1)NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3445.0	Standard polar	33892256
Phenformin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(NC(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3271.5	Semi standard non polar	33892256
Phenformin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(NC(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3022.2	Standard non polar	33892256
Phenformin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(NC(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3413.1	Standard polar	33892256
Phenformin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(NCCC1=CC=CC=C1)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3183.7	Semi standard non polar	33892256
Phenformin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(NCCC1=CC=CC=C1)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3118.9	Standard non polar	33892256
Phenformin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(NCCC1=CC=CC=C1)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3361.8	Standard polar	33892256
Phenformin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCC1=CC=CC=C1)C(=N)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3269.1	Semi standard non polar	33892256
Phenformin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCC1=CC=CC=C1)C(=N)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3330.4	Standard non polar	33892256
Phenformin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCC1=CC=CC=C1)C(=N)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3362.4	Standard polar	33892256
Phenformin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3275.3	Semi standard non polar	33892256
Phenformin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3049.7	Standard non polar	33892256
Phenformin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3455.1	Standard polar	33892256
Phenformin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(NCCC1=CC=CC=C1)N(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3101.7	Semi standard non polar	33892256
Phenformin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(NCCC1=CC=CC=C1)N(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2690.7	Standard non polar	33892256
Phenformin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(NCCC1=CC=CC=C1)N(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3356.5	Standard polar	33892256
Phenformin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3222.2	Semi standard non polar	33892256
Phenformin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3042.5	Standard non polar	33892256
Phenformin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3356.8	Standard polar	33892256
Phenformin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(NC(=N[Si](C)(C)C(C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3207.8	Semi standard non polar	33892256
Phenformin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(NC(=N[Si](C)(C)C(C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2675.9	Standard non polar	33892256
Phenformin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(NC(=N[Si](C)(C)C(C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3490.7	Standard polar	33892256
Phenformin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(NCCC1=CC=CC=C1)N(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3359.4	Semi standard non polar	33892256
Phenformin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(NCCC1=CC=CC=C1)N(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3010.7	Standard non polar	33892256
Phenformin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(NCCC1=CC=CC=C1)N(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3187.1	Standard polar	33892256
Phenformin,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N(C(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3464.9	Semi standard non polar	33892256
Phenformin,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N(C(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3308.8	Standard non polar	33892256
Phenformin,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N(C(=N)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3195.2	Standard polar	33892256
Phenformin,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3419.4	Semi standard non polar	33892256
Phenformin,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2949.2	Standard non polar	33892256
Phenformin,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3333.7	Standard polar	33892256
Phenformin,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3452.6	Semi standard non polar	33892256
Phenformin,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3299.0	Standard non polar	33892256
Phenformin,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3215.6	Standard polar	33892256
Phenformin,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C(=N[Si](C)(C)C(C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3361.8	Semi standard non polar	33892256
Phenformin,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C(=N[Si](C)(C)C(C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2939.5	Standard non polar	33892256
Phenformin,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C(=N[Si](C)(C)C(C)(C)C)N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3212.7	Standard polar	33892256
Phenformin,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3628.4	Semi standard non polar	33892256
Phenformin,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3271.9	Standard non polar	33892256
Phenformin,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(N(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3104.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phenformin GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-9500000000-7aebea06c77102624638	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenformin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phenformin 60V, Positive-QTOF	splash10-03di-9400000000-2d44b89cb35caa8af343	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phenformin 45V, Positive-QTOF	splash10-03di-9200000000-84c6ee46a948d9683d21	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phenformin 15V, Positive-QTOF	splash10-0bt9-4090000000-5c08dc77a8ac5fd63dec	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phenformin 30V, Positive-QTOF	splash10-08fr-9160000000-ca1343aa62b10814e8cd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phenformin 90V, Positive-QTOF	splash10-08fr-9600000000-5ec2ed0dee0ef942d15c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phenformin 75V, Positive-QTOF	splash10-08fr-9500000000-313e09ee1de7b1248635	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phenformin 30V, Positive-QTOF	splash10-08fr-9160000000-b3cdd4f6083050612a03	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phenformin 60V, Positive-QTOF	splash10-03di-9300000000-2d44b89cb35caa8af343	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenformin 10V, Positive-QTOF	splash10-0bt9-4890000000-b88f4fe8b0b311cf8c17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenformin 20V, Positive-QTOF	splash10-08fr-4900000000-41c5dc8a4d45a1c0e6a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenformin 40V, Positive-QTOF	splash10-114l-9600000000-ee92cef524c70103d29b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenformin 10V, Negative-QTOF	splash10-03di-3920000000-7e451374685fe10f76c5	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenformin 20V, Negative-QTOF	splash10-0h90-4900000000-532805a64addc685b93c	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenformin 40V, Negative-QTOF	splash10-0f6x-9300000000-85a7cc68d5a3c3790ab6	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenformin 10V, Positive-QTOF	splash10-0a4i-1290000000-cc97f925ae19c10ad8c2	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenformin 20V, Positive-QTOF	splash10-0a4i-4900000000-d7923d1935590026b497	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenformin 40V, Positive-QTOF	splash10-052f-9600000000-b122e284c40b1ce21dd5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenformin 10V, Negative-QTOF	splash10-0w29-1690000000-cd872022fe30b41c7d30	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenformin 20V, Negative-QTOF	splash10-0006-9310000000-4ae82fa61b7ad3d18992	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenformin 40V, Negative-QTOF	splash10-0006-9000000000-11fec908bf9434b85d4e	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00914	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00914	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00914

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7953

KEGG Compound ID

C07673

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Phenformin

METLIN ID

Not Available

PubChem Compound

8249

PDB ID

Not Available

ChEBI ID

8064

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Rosand J, Friedberg JW, Yang JM: Fatal phenformin-associated lactic acidosis. Ann Intern Med. 1997 Jul 15;127(2):170. [PubMed:9230023 ]
Enia G, Garozzo M, Zoccali C: Lactic acidosis induced by phenformin is still a public health problem in Italy. BMJ. 1997 Nov 29;315(7120):1466-7. [PubMed:9418116 ]

Enzymes

Enzyme Details

1. Cytochrome P450 2D6

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:: CYP2D6
Uniprot ID:: P10635
Molecular weight:: 55768.94

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

2. 5'-AMP-activated protein kinase catalytic subunit alpha-1

General function:: Involved in protein kinase activity
Specific function:: Responsible for the regulation of fatty acid synthesis by phosphorylation of acetyl-CoA carboxylase. It also regulates cholesterol synthesis via phosphorylation and inactivation of hormone-sensitive lipase and hydroxymethylglutaryl-CoA reductase. Appears to act as a metabolic stress-sensing protein kinase switching off biosynthetic pathways when cellular ATP levels are depleted and when 5'-AMP rises in response to fuel limitation and/or hypoxia. This is a catalytic subunit
Gene Name:: PRKAA1
Uniprot ID:: Q13131
Molecular weight:: 64008.6

References

Woollhead AM, Sivagnanasundaram J, Kalsi KK, Pucovsky V, Pellatt LJ, Scott JW, Mustard KJ, Hardie DG, Baines DL: Pharmacological activators of AMP-activated protein kinase have different effects on Na+ transport processes across human lung epithelial cells. Br J Pharmacol. 2007 Aug;151(8):1204-15. Epub 2007 Jul 2. [PubMed:17603555 ]
Chen S, Murphy J, Toth R, Campbell DG, Morrice NA, Mackintosh C: Complementary regulation of TBC1D1 and AS160 by growth factors, insulin and AMPK activators. Biochem J. 2008 Jan 15;409(2):449-59. [PubMed:17995453 ]
Zhang L, He H, Balschi JA: Metformin and phenformin activate AMP-activated protein kinase in the heart by increasing cytosolic AMP concentration. Am J Physiol Heart Circ Physiol. 2007 Jul;293(1):H457-66. Epub 2007 Mar 16. [PubMed:17369473 ]

Enzyme Details

3. ATP-sensitive inward rectifier potassium channel 8

General function:: Involved in inward rectifier potassium channel activity
Specific function:: This potassium channel is controlled by G proteins. Inward rectifier potassium channels are characterized by a greater tendency to allow potassium to flow into the cell rather than out of it. Their voltage dependence is regulated by the concentration of extracellular potassium; as external potassium is raised, the voltage range of the channel opening shifts to more positive voltages. The inward rectification is mainly due to the blockage of outward current by internal magnesium. Can be blocked by external barium
Gene Name:: KCNJ8
Uniprot ID:: Q15842
Molecular weight:: 47967.5

References

Aziz Q, Thomas A, Khambra T, Tinker A: Phenformin has a direct inhibitory effect on the ATP-sensitive potassium channel. Eur J Pharmacol. 2010 May 25;634(1-3):26-32. doi: 10.1016/j.ejphar.2010.02.023. Epub 2010 Feb 25. [PubMed:20188727 ]

Transporters

Enzyme Details

1. Solute carrier family 22 member 1

General function:: Involved in ion transmembrane transporter activity
Specific function:: Translocates a broad array of organic cations with various structures and molecular weights including the model compounds 1-methyl-4-phenylpyridinium (MPP), tetraethylammonium (TEA), N-1-methylnicotinamide (NMN), 4-(4-(dimethylamino)styryl)- N-methylpyridinium (ASP), the endogenous compounds choline, guanidine, histamine, epinephrine, adrenaline, noradrenaline and dopamine, and the drugs quinine, and metformin. The transport of organic cations is inhibited by a broad array of compounds like tetramethylammonium (TMA), cocaine, lidocaine, NMDA receptor antagonists, atropine, prazosin, cimetidine, TEA and NMN, guanidine, cimetidine, choline, procainamide, quinine, tetrabutylammonium, and tetrapentylammonium. Translocates organic cations in an electrogenic and pH-independent manner. Translocates organic cations across the plasma membrane in both directions. Transports the polyamines spermine and spermidine. Transports pramipexole across the basolateral membrane of the proximal tubular epithelial cells. The choline transport is activated by MMTS. Regulated by various intracellular signaling pathways including inhibition by protein kinase A activation, and endogenously activation by the calmodulin complex, the calmodulin- dependent kinase II and LCK tyrosine kinase
Gene Name:: SLC22A1
Uniprot ID:: O15245
Molecular weight:: 61187.4

References

Dresser MJ, Xiao G, Leabman MK, Gray AT, Giacomini KM: Interactions of n-tetraalkylammonium compounds and biguanides with a human renal organic cation transporter (hOCT2). Pharm Res. 2002 Aug;19(8):1244-7. [PubMed:12240953 ]
Wang DS, Jonker JW, Kato Y, Kusuhara H, Schinkel AH, Sugiyama Y: Involvement of organic cation transporter 1 in hepatic and intestinal distribution of metformin. J Pharmacol Exp Ther. 2002 Aug;302(2):510-5. [PubMed:12130709 ]

Enzyme Details

2. Solute carrier family 22 member 2

General function:: Involved in ion transmembrane transporter activity
Specific function:: Mediates tubular uptake of organic compounds from circulation. Mediates the influx of agmatine, dopamine, noradrenaline (norepinephrine), serotonin, choline, famotidine, ranitidine, histamin, creatinine, amantadine, memantine, acriflavine, 4-[4-(dimethylamino)-styryl]-N-methylpyridinium ASP, amiloride, metformin, N-1-methylnicotinamide (NMN), tetraethylammonium (TEA), 1-methyl-4-phenylpyridinium (MPP), cimetidine, cisplatin and oxaliplatin. Cisplatin may develop a nephrotoxic action. Transport of creatinine is inhibited by fluoroquinolones such as DX-619 and LVFX. This transporter is a major determinant of the anticancer activity of oxaliplatin and may contribute to antitumor specificity
Gene Name:: SLC22A2
Uniprot ID:: O15244
Molecular weight:: 62564.0

References

Dresser MJ, Xiao G, Leabman MK, Gray AT, Giacomini KM: Interactions of n-tetraalkylammonium compounds and biguanides with a human renal organic cation transporter (hOCT2). Pharm Res. 2002 Aug;19(8):1244-7. [PubMed:12240953 ]

Showing metabocard for Phenformin (HMDB0015050)

MOL for HMDB0015050 (Phenformin)

3D MOL for HMDB0015050 (Phenformin)

3D SDF for HMDB0015050 (Phenformin)

3D-SDF for HMDB0015050 (Phenformin)

PDB for HMDB0015050 (Phenformin)

3D PDB for HMDB0015050 (Phenformin)

SMILES for HMDB0015050 (Phenformin)

INCHI for HMDB0015050 (Phenformin)

Structure for HMDB0015050 (Phenformin)

3D Structure for HMDB0015050 (Phenformin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

References

References

References

Transporters

References

References