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Showing metabocard for Hydroflumethiazide (HMDB0014912)

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enzymes (7)transporters (1) Show 8 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:50 UTC
Update Date2022-03-07 02:51:47 UTC
HMDB IDHMDB0014912
Secondary Accession Numbers
  • HMDB14912
Metabolite Identification
Common NameHydroflumethiazide
DescriptionHydroflumethiazide is only found in individuals that have used or taken this drug. It is a thiazide diuretic with actions and uses similar to those of hydrochlorothiazide. (From Martindale, The Extra Pharmacopoeia, 30th ed, p822)Hydroflumethiazide is a thiazide diuretic that inhibits water reabsorption in the nephron by inhibiting the sodium-chloride symporter (SLC12A3) in the distal convoluted tubule, which is responsible for 5% of total sodium reabsorption. Normally, the sodium-chloride symporter transports sodium and chloride from the lumen into the epithelial cell lining the distal convoluted tubule. The energy for this is provided by a sodium gradient established by sodium-potassium ATPases on the basolateral membrane. Once sodium has entered the cell, it is transported out into the basolateral interstitium via the sodium-potassium ATPase, causing an increase in the osmolarity of the interstitium, thereby establishing an osmotic gradient for water reabsorption. By blocking the sodium-chloride symporter, Hydroflumethiazide effectively reduces the osmotic gradient and water reabsorption throughout the nephron.
Structure
Data?1582753234
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014912 (Hydroflumethiazide)

774
  Mrv0541 02231214592D          

 20 21  0  0  0  0            999 V2000
    5.3809   -0.6133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6841   -0.8041    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    0.7546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162    1.8151    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    1.9168    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7851   -1.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602   -1.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522   -0.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -1.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3809    1.0940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285   -0.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -1.4362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434   -0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434    0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144   -0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144    0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289   -0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289    1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6841    1.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
M  END
Download

3D MOL for HMDB0014912 (Hydroflumethiazide)

HMDB0014912
     RDKit          3D
Hydroflumethiazide
 28 29  0  0  0  0  0  0  0  0999 V2000
    3.9323   -0.4242    1.3271 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -1.2472    0.1986 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.6750   -2.6172    0.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344   -1.4069   -1.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -0.4799   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -1.1610    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412   -0.6048    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    0.6627   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    1.3503   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    0.7998   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    1.5933   -0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716    1.7992    0.1839 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    0.9715   -1.9513 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    2.8273   -1.3665 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868    1.2638   -0.5397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175    0.7029   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538   -0.2615    0.9370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806   -1.4887    0.5165 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.2800   -2.4317    1.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -2.1864   -0.7187 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7258   -0.6962    2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9321   -0.4877    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138   -2.1776    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1388    2.3741   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947    2.1831   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637    0.2730   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3756    1.5526    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5842   -0.6826    1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 10  5  1  0
 18  7  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  9 24  1  0
 15 25  1  0
 16 26  1  0
 16 27  1  0
 17 28  1  0
M  END
Download

3D SDF for HMDB0014912 (Hydroflumethiazide)

774
  Mrv0541 02231214592D          

 20 21  0  0  0  0            999 V2000
    5.3809   -0.6133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6841   -0.8041    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    0.7546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162    1.8151    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    1.9168    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7851   -1.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602   -1.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522   -0.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -1.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3809    1.0940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285   -0.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -1.4362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434   -0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434    0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144   -0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144    0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289   -0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289    1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6841    1.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014912

> <DATABASE_NAME>
hmdb

> <SMILES>
NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)

> <INCHI_KEY>
DMDGGSIALPNSEE-UHFFFAOYSA-N

> <FORMULA>
C8H8F3N3O4S2

> <MOLECULAR_WEIGHT>
331.292

> <EXACT_MASS>
330.990831754

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.682968710783264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
-0.30181397099999996

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.202550200977978

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.065968668241249

> <JCHEM_PKA_STRONGEST_BASIC>
-2.73831760768688

> <JCHEM_POLAR_SURFACE_AREA>
118.36

> <JCHEM_REFRACTIVITY>
64.27850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroflumethiazide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0014912 (Hydroflumethiazide)

HMDB0014912
     RDKit          3D
Hydroflumethiazide
 28 29  0  0  0  0  0  0  0  0999 V2000
    3.9323   -0.4242    1.3271 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -1.2472    0.1986 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.6750   -2.6172    0.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344   -1.4069   -1.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -0.4799   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -1.1610    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412   -0.6048    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    0.6627   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    1.3503   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    0.7998   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    1.5933   -0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716    1.7992    0.1839 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    0.9715   -1.9513 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    2.8273   -1.3665 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868    1.2638   -0.5397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175    0.7029   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538   -0.2615    0.9370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806   -1.4887    0.5165 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.2800   -2.4317    1.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -2.1864   -0.7187 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7258   -0.6962    2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9321   -0.4877    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138   -2.1776    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1388    2.3741   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947    2.1831   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637    0.2730   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3756    1.5526    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5842   -0.6826    1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 10  5  1  0
 18  7  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  9 24  1  0
 15 25  1  0
 16 26  1  0
 16 27  1  0
 17 28  1  0
M  END
Download

PDB for HMDB0014912 (Hydroflumethiazide)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 774                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      10.044  -1.145   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0       5.010  -1.501   0.000  0.00  0.00           S+0
HETATM    3  F   UNK     0       3.831   1.409   0.000  0.00  0.00           F+0
HETATM    4  F   UNK     0       6.190   3.388   0.000  0.00  0.00           F+0
HETATM    5  F   UNK     0       4.020   3.578   0.000  0.00  0.00           F+0
HETATM    6  O   UNK     0      10.799  -2.487   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       9.259  -2.469   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.831  -0.511   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.190  -2.491   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      10.044   2.042   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      11.440  -0.353   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       4.020  -2.681   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       8.668  -0.321   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.668   1.219   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.000  -0.321   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.000   1.219   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.334  -1.091   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.440   1.251   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.334   1.989   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.010   2.398   0.000  0.00  0.00           C+0
CONECT    1    6    7   11   13                                             
CONECT    2    8    9   12   15                                             
CONECT    3   20                                                            
CONECT    4   20                                                            
CONECT    5   20                                                            
CONECT    6    1                                                            
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    2                                                            
CONECT   10   14   18                                                       
CONECT   11    1   18                                                       
CONECT   12    2                                                            
CONECT   13    1   14   17                                                  
CONECT   14   10   13   19                                                  
CONECT   15    2   16   17                                                  
CONECT   16   15   19   20                                                  
CONECT   17   13   15                                                       
CONECT   18   10   11                                                       
CONECT   19   14   16                                                       
CONECT   20    3    4    5   16                                             
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END
Download

3D PDB for HMDB0014912 (Hydroflumethiazide)

COMPND    HMDB0014912
HETATM    1  N1  UNL     1       3.932  -0.424   1.327  1.00  0.00           N  
HETATM    2  S1  UNL     1       2.935  -1.247   0.199  1.00  0.00           S  
HETATM    3  O1  UNL     1       2.675  -2.617   0.790  1.00  0.00           O  
HETATM    4  O2  UNL     1       3.634  -1.407  -1.123  1.00  0.00           O  
HETATM    5  C1  UNL     1       1.377  -0.480  -0.032  1.00  0.00           C  
HETATM    6  C2  UNL     1       0.190  -1.161   0.279  1.00  0.00           C  
HETATM    7  C3  UNL     1      -1.041  -0.605   0.117  1.00  0.00           C  
HETATM    8  C4  UNL     1      -1.198   0.663  -0.363  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.039   1.350  -0.676  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.221   0.800  -0.517  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.437   1.593  -0.874  1.00  0.00           C  
HETATM   12  F1  UNL     1       3.272   1.799   0.184  1.00  0.00           F  
HETATM   13  F2  UNL     1       3.059   0.971  -1.951  1.00  0.00           F  
HETATM   14  F3  UNL     1       2.011   2.827  -1.366  1.00  0.00           F  
HETATM   15  N2  UNL     1      -2.487   1.264  -0.540  1.00  0.00           N  
HETATM   16  C8  UNL     1      -3.717   0.703  -0.105  1.00  0.00           C  
HETATM   17  N3  UNL     1      -3.654  -0.261   0.937  1.00  0.00           N  
HETATM   18  S2  UNL     1      -2.481  -1.489   0.516  1.00  0.00           S  
HETATM   19  O3  UNL     1      -2.280  -2.432   1.661  1.00  0.00           O  
HETATM   20  O4  UNL     1      -2.962  -2.186  -0.719  1.00  0.00           O  
HETATM   21  H1  UNL     1       3.726  -0.696   2.303  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.932  -0.488   1.084  1.00  0.00           H  
HETATM   23  H3  UNL     1       0.314  -2.178   0.664  1.00  0.00           H  
HETATM   24  H4  UNL     1      -0.139   2.374  -1.064  1.00  0.00           H  
HETATM   25  H5  UNL     1      -2.495   2.183  -1.028  1.00  0.00           H  
HETATM   26  H6  UNL     1      -4.264   0.273  -0.995  1.00  0.00           H  
HETATM   27  H7  UNL     1      -4.376   1.553   0.226  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.584  -0.683   1.066  1.00  0.00           H  
CONECT    1    2   21   22
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6   10
CONECT    6    7   23
CONECT    7    8    8   18
CONECT    8    9   15
CONECT    9   10   10   24
CONECT   10   11
CONECT   11   12   13   14
CONECT   15   16   25
CONECT   16   17   26   27
CONECT   17   18   28
CONECT   18   19   19   20   20
END
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SMILES for HMDB0014912 (Hydroflumethiazide)

NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
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INCHI for HMDB0014912 (Hydroflumethiazide)

InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
HidroflumetiazidaChEBI
HydroflumethiazidumChEBI
TrifluoromethylhydrothiazideChEBI
SaluronKegg
DihydroflumethazideHMDB
HidroflumetiazidHMDB
HydroflumethazideHMDB
HydroflumethizideHMDB
TrifluoromethylhydrazideHMDB
DiucardinHMDB
Chemical FormulaC8H8F3N3O4S2
Average Molecular Weight331.292
Monoisotopic Molecular Weight330.990831754
IUPAC Name1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-7-sulfonamide
Traditional Namehydroflumethiazide
CAS Registry Number135-09-1
SMILES
NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
InChI Identifier
InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)
InChI KeyDMDGGSIALPNSEE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2,4-benzothiadiazine-1,1-dioxides. These are aromatic heterocyclic compounds containing a 1,2,4-benzothiadiazine ring system with two S=O bonds at the 1-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiadiazines
Sub ClassBenzothiadiazines
Direct Parent1,2,4-benzothiadiazine-1,1-dioxides
Alternative Parents
Substituents
  • 1,2,4-benzothiadiazine-1,1-dioxide
  • Secondary aliphatic/aromatic amine
  • Organosulfonic acid amide
  • Benzenoid
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Aminosulfonyl compound
  • Secondary amine
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Alkyl fluoride
  • Organic nitrogen compound
  • Organosulfur compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Amine
  • Hydrocarbon derivative
  • Alkyl halide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point272 - 273 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.86 g/LNot Available
LogP-0.2Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.86 g/LALOGPS
logP0.44ALOGPS
logP-0.3ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)9.07ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area118.36 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity64.28 m³·mol⁻¹ChemAxon
Polarizability25.68 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+159.36730932474
DeepCCS[M-H]-156.97130932474
DeepCCS[M-2H]-190.86530932474
DeepCCS[M+Na]+165.72830932474
AllCCS[M+H]+167.332859911
AllCCS[M+H-H2O]+164.132859911
AllCCS[M+NH4]+170.332859911
AllCCS[M+Na]+171.232859911
AllCCS[M-H]-155.132859911
AllCCS[M+Na-2H]-154.832859911
AllCCS[M+HCOO]-154.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HydroflumethiazideNS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F4465.0Standard polar33892256
HydroflumethiazideNS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F2414.5Standard non polar33892256
HydroflumethiazideNS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F2887.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Hydroflumethiazide,1TMS,isomer #1C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCNS2(=O)=O2491.7Semi standard non polar33892256
Hydroflumethiazide,1TMS,isomer #1C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCNS2(=O)=O2595.0Standard non polar33892256
Hydroflumethiazide,1TMS,isomer #1C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCNS2(=O)=O3668.5Standard polar33892256
Hydroflumethiazide,1TMS,isomer #2C[Si](C)(C)N1CNS(=O)(=O)C2=CC(S(N)(=O)=O)=C(C(F)(F)F)C=C212461.2Semi standard non polar33892256
Hydroflumethiazide,1TMS,isomer #2C[Si](C)(C)N1CNS(=O)(=O)C2=CC(S(N)(=O)=O)=C(C(F)(F)F)C=C212638.7Standard non polar33892256
Hydroflumethiazide,1TMS,isomer #2C[Si](C)(C)N1CNS(=O)(=O)C2=CC(S(N)(=O)=O)=C(C(F)(F)F)C=C213771.8Standard polar33892256
Hydroflumethiazide,1TMS,isomer #3C[Si](C)(C)N1CNC2=CC(C(F)(F)F)=C(S(N)(=O)=O)C=C2S1(=O)=O2496.6Semi standard non polar33892256
Hydroflumethiazide,1TMS,isomer #3C[Si](C)(C)N1CNC2=CC(C(F)(F)F)=C(S(N)(=O)=O)C=C2S1(=O)=O2634.5Standard non polar33892256
Hydroflumethiazide,1TMS,isomer #3C[Si](C)(C)N1CNC2=CC(C(F)(F)F)=C(S(N)(=O)=O)C=C2S1(=O)=O4004.5Standard polar33892256
Hydroflumethiazide,2TMS,isomer #1C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCNS2(=O)=O2522.0Semi standard non polar33892256
Hydroflumethiazide,2TMS,isomer #1C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCNS2(=O)=O2782.5Standard non polar33892256
Hydroflumethiazide,2TMS,isomer #1C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCNS2(=O)=O3579.4Standard polar33892256
Hydroflumethiazide,2TMS,isomer #2C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C)CNS2(=O)=O2550.8Semi standard non polar33892256
Hydroflumethiazide,2TMS,isomer #2C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C)CNS2(=O)=O2850.5Standard non polar33892256
Hydroflumethiazide,2TMS,isomer #2C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C)CNS2(=O)=O3125.7Standard polar33892256
Hydroflumethiazide,2TMS,isomer #3C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCN([Si](C)(C)C)S2(=O)=O2576.3Semi standard non polar33892256
Hydroflumethiazide,2TMS,isomer #3C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCN([Si](C)(C)C)S2(=O)=O2750.4Standard non polar33892256
Hydroflumethiazide,2TMS,isomer #3C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCN([Si](C)(C)C)S2(=O)=O3543.7Standard polar33892256
Hydroflumethiazide,2TMS,isomer #4C[Si](C)(C)N1CN([Si](C)(C)C)S(=O)(=O)C2=CC(S(N)(=O)=O)=C(C(F)(F)F)C=C212545.4Semi standard non polar33892256
Hydroflumethiazide,2TMS,isomer #4C[Si](C)(C)N1CN([Si](C)(C)C)S(=O)(=O)C2=CC(S(N)(=O)=O)=C(C(F)(F)F)C=C212837.2Standard non polar33892256
Hydroflumethiazide,2TMS,isomer #4C[Si](C)(C)N1CN([Si](C)(C)C)S(=O)(=O)C2=CC(S(N)(=O)=O)=C(C(F)(F)F)C=C213673.6Standard polar33892256
Hydroflumethiazide,3TMS,isomer #1C[Si](C)(C)N1CNS(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(C(F)(F)F)C=C212569.8Semi standard non polar33892256
Hydroflumethiazide,3TMS,isomer #1C[Si](C)(C)N1CNS(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(C(F)(F)F)C=C212942.3Standard non polar33892256
Hydroflumethiazide,3TMS,isomer #1C[Si](C)(C)N1CNS(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(C(F)(F)F)C=C213083.1Standard polar33892256
Hydroflumethiazide,3TMS,isomer #2C[Si](C)(C)N1CNC2=CC(C(F)(F)F)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S1(=O)=O2622.2Semi standard non polar33892256
Hydroflumethiazide,3TMS,isomer #2C[Si](C)(C)N1CNC2=CC(C(F)(F)F)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S1(=O)=O2965.5Standard non polar33892256
Hydroflumethiazide,3TMS,isomer #2C[Si](C)(C)N1CNC2=CC(C(F)(F)F)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S1(=O)=O3460.8Standard polar33892256
Hydroflumethiazide,3TMS,isomer #3C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C)CN([Si](C)(C)C)S2(=O)=O2590.4Semi standard non polar33892256
Hydroflumethiazide,3TMS,isomer #3C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C)CN([Si](C)(C)C)S2(=O)=O2954.6Standard non polar33892256
Hydroflumethiazide,3TMS,isomer #3C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C)CN([Si](C)(C)C)S2(=O)=O3149.2Standard polar33892256
Hydroflumethiazide,4TMS,isomer #1C[Si](C)(C)N1CN([Si](C)(C)C)S(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(C(F)(F)F)C=C212637.9Semi standard non polar33892256
Hydroflumethiazide,4TMS,isomer #1C[Si](C)(C)N1CN([Si](C)(C)C)S(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(C(F)(F)F)C=C213163.1Standard non polar33892256
Hydroflumethiazide,4TMS,isomer #1C[Si](C)(C)N1CN([Si](C)(C)C)S(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(C(F)(F)F)C=C213175.2Standard polar33892256
Hydroflumethiazide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCNS2(=O)=O2748.2Semi standard non polar33892256
Hydroflumethiazide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCNS2(=O)=O2860.1Standard non polar33892256
Hydroflumethiazide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCNS2(=O)=O3677.0Standard polar33892256
Hydroflumethiazide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CNS(=O)(=O)C2=CC(S(N)(=O)=O)=C(C(F)(F)F)C=C212718.7Semi standard non polar33892256
Hydroflumethiazide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CNS(=O)(=O)C2=CC(S(N)(=O)=O)=C(C(F)(F)F)C=C212882.6Standard non polar33892256
Hydroflumethiazide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CNS(=O)(=O)C2=CC(S(N)(=O)=O)=C(C(F)(F)F)C=C213865.4Standard polar33892256
Hydroflumethiazide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1CNC2=CC(C(F)(F)F)=C(S(N)(=O)=O)C=C2S1(=O)=O2717.2Semi standard non polar33892256
Hydroflumethiazide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1CNC2=CC(C(F)(F)F)=C(S(N)(=O)=O)C=C2S1(=O)=O2896.5Standard non polar33892256
Hydroflumethiazide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1CNC2=CC(C(F)(F)F)=C(S(N)(=O)=O)C=C2S1(=O)=O4063.7Standard polar33892256
Hydroflumethiazide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCNS2(=O)=O3018.1Semi standard non polar33892256
Hydroflumethiazide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCNS2(=O)=O3291.6Standard non polar33892256
Hydroflumethiazide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCNS2(=O)=O3591.1Standard polar33892256
Hydroflumethiazide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C(C)(C)C)CNS2(=O)=O3017.9Semi standard non polar33892256
Hydroflumethiazide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C(C)(C)C)CNS2(=O)=O3307.1Standard non polar33892256
Hydroflumethiazide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C(C)(C)C)CNS2(=O)=O3228.4Standard polar33892256
Hydroflumethiazide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCN([Si](C)(C)C(C)(C)C)S2(=O)=O3015.9Semi standard non polar33892256
Hydroflumethiazide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCN([Si](C)(C)C(C)(C)C)S2(=O)=O3288.0Standard non polar33892256
Hydroflumethiazide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCN([Si](C)(C)C(C)(C)C)S2(=O)=O3564.8Standard polar33892256
Hydroflumethiazide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC(S(N)(=O)=O)=C(C(F)(F)F)C=C213019.4Semi standard non polar33892256
Hydroflumethiazide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC(S(N)(=O)=O)=C(C(F)(F)F)C=C213331.4Standard non polar33892256
Hydroflumethiazide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC(S(N)(=O)=O)=C(C(F)(F)F)C=C213791.0Standard polar33892256
Hydroflumethiazide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CNS(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(F)(F)F)C=C213277.7Semi standard non polar33892256
Hydroflumethiazide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CNS(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(F)(F)F)C=C213681.9Standard non polar33892256
Hydroflumethiazide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CNS(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(F)(F)F)C=C213224.0Standard polar33892256
Hydroflumethiazide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CNC2=CC(C(F)(F)F)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O3278.2Semi standard non polar33892256
Hydroflumethiazide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CNC2=CC(C(F)(F)F)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O3737.6Standard non polar33892256
Hydroflumethiazide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CNC2=CC(C(F)(F)F)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O3534.2Standard polar33892256
Hydroflumethiazide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C(C)(C)C)CN([Si](C)(C)C(C)(C)C)S2(=O)=O3259.0Semi standard non polar33892256
Hydroflumethiazide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C(C)(C)C)CN([Si](C)(C)C(C)(C)C)S2(=O)=O3728.8Standard non polar33892256
Hydroflumethiazide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C(C)(C)C)CN([Si](C)(C)C(C)(C)C)S2(=O)=O3314.9Standard polar33892256
Hydroflumethiazide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(F)(F)F)C=C213520.9Semi standard non polar33892256
Hydroflumethiazide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(F)(F)F)C=C214159.1Standard non polar33892256
Hydroflumethiazide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(F)(F)F)C=C213377.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hydroflumethiazide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-1093000000-2f9f0c24bcd8d1681b172017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroflumethiazide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroflumethiazide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroflumethiazide LC-ESI-qTof , Positive-QTOFsplash10-03dr-0759000000-a0627a1596dc3c763f342017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroflumethiazide , positive-QTOFsplash10-03dr-0759000000-a0627a1596dc3c763f342017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroflumethiazide 10V, Positive-QTOFsplash10-001i-0009000000-ebc8fd3b2d1c62bfacfa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroflumethiazide 20V, Positive-QTOFsplash10-0ue9-1039000000-ab3df1d072ec111c160a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroflumethiazide 40V, Positive-QTOFsplash10-0udi-0970000000-a91b3eb045815ffbf91e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroflumethiazide 10V, Negative-QTOFsplash10-0fb9-0049000000-7eccce831ac7147c7b6f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroflumethiazide 20V, Negative-QTOFsplash10-004i-4569000000-6cfa6387a4749fb9a4402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroflumethiazide 40V, Negative-QTOFsplash10-004i-9010000000-4f849dab52e758b92d7e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroflumethiazide 10V, Positive-QTOFsplash10-001i-0009000000-2b918128c3318d3734172021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroflumethiazide 20V, Positive-QTOFsplash10-001i-0009000000-2b918128c3318d3734172021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroflumethiazide 40V, Positive-QTOFsplash10-0fri-0491000000-53d2f8d33319487620552021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroflumethiazide 10V, Negative-QTOFsplash10-004i-0009000000-844913ac6362b32752332021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroflumethiazide 20V, Negative-QTOFsplash10-004i-0029000000-4c5d42de84de6839723e2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroflumethiazide 40V, Negative-QTOFsplash10-00o0-8923000000-e60c20a5ca5a3f07ca912021-10-11Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00774 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00774 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00774
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3521
KEGG Compound IDC07763
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHydroflumethiazide
METLIN IDNot Available
PubChem Compound3647
PDB IDHFZ
ChEBI ID5784
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Moser M, Feig PU: Fifty years of thiazide diuretic therapy for hypertension. Arch Intern Med. 2009 Nov 9;169(20):1851-6. doi: 10.1001/archinternmed.2009.342. [PubMed:19901136 ]

Enzymes

Enzyme Details
1. Sodium/potassium-transporting ATPase subunit alpha-1
General function:
Involved in ATP binding
Specific function:
This is the catalytic component of the active enzyme, which catalyzes the hydrolysis of ATP coupled with the exchange of sodium and potassium ions across the plasma membrane. This action creates the electrochemical gradient of sodium and potassium ions, providing the energy for active transport of various nutrients.
Gene Name:
ATP1A1
Uniprot ID:
P05023
Molecular weight:
112895.01
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Enzyme Details
2. Calcium-activated potassium channel subunit alpha-1
General function:
Involved in ion channel activity
Specific function:
Potassium channel activated by both membrane depolarization or increase in cytosolic Ca(2+) that mediates export of K(+). It is also activated by the concentration of cytosolic Mg(2+). Its activation dampens the excitatory events that elevate the cytosolic Ca(2+) concentration and/or depolarize the cell membrane. It therefore contributes to repolarization of the membrane potential. Plays a key role in controlling excitability in a number of systems, such as regulation of the contraction of smooth muscle, the tuning of hair cells in the cochlea, regulation of transmitter release, and innate immunity. In smooth muscles, its activation by high level of Ca(2+), caused by ryanodine receptors in the sarcoplasmic reticulum, regulates the membrane potential. In cochlea cells, its number and kinetic properties partly determine the characteristic frequency of each hair cell and thereby helps to establish a tonotopic map. Kinetics of KCNMA1 channels are determined by alternative splicing, phosphorylation status and its combination with modulating beta subunits. Highly sensitive to both iberiotoxin (IbTx) and charybdotoxin (CTX)
Gene Name:
KCNMA1
Uniprot ID:
Q12791
Molecular weight:
137558.1
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Enzyme Details
3. Carbonic anhydrase 1
General function:
Involved in carbonate dehydratase activity
Specific function:
Reversible hydration of carbon dioxide. Can hydrates cyanamide to urea.
Gene Name:
CA1
Uniprot ID:
P00915
Molecular weight:
28870.0
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Temperini C, Cecchi A, Scozzafava A, Supuran CT: Carbonic anhydrase inhibitors. Comparison of chlorthalidone, indapamide, trichloromethiazide, and furosemide X-ray crystal structures in adducts with isozyme II, when several water molecules make the difference. Bioorg Med Chem. 2009 Feb 1;17(3):1214-21. doi: 10.1016/j.bmc.2008.12.023. Epub 2008 Dec 24. [PubMed:19119014 ]
Enzyme Details
4. Carbonic anhydrase 2
General function:
Involved in carbonate dehydratase activity
Specific function:
Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion into the anterior chamber of the eye.
Gene Name:
CA2
Uniprot ID:
P00918
Molecular weight:
29245.895
References
  1. Schaeffer P, Vigne P, Frelin C, Lazdunski M: Identification and pharmacological properties of binding sites for the atypical thiazide diuretic, indapamide. Eur J Pharmacol. 1990 Jul 17;182(3):503-8. [PubMed:2226620 ]
  2. Temperini C, Cecchi A, Scozzafava A, Supuran CT: Carbonic anhydrase inhibitors. Comparison of chlorthalidone, indapamide, trichloromethiazide, and furosemide X-ray crystal structures in adducts with isozyme II, when several water molecules make the difference. Bioorg Med Chem. 2009 Feb 1;17(3):1214-21. doi: 10.1016/j.bmc.2008.12.023. Epub 2008 Dec 24. [PubMed:19119014 ]
Enzyme Details
5. Carbonic anhydrase 12
General function:
Involved in carbonate dehydratase activity
Specific function:
Reversible hydration of carbon dioxide.
Gene Name:
CA12
Uniprot ID:
O43570
Molecular weight:
39450.615
References
  1. Temperini C, Cecchi A, Scozzafava A, Supuran CT: Carbonic anhydrase inhibitors. Comparison of chlorthalidone, indapamide, trichloromethiazide, and furosemide X-ray crystal structures in adducts with isozyme II, when several water molecules make the difference. Bioorg Med Chem. 2009 Feb 1;17(3):1214-21. doi: 10.1016/j.bmc.2008.12.023. Epub 2008 Dec 24. [PubMed:19119014 ]
Enzyme Details
6. Carbonic anhydrase 4
General function:
Involved in carbonate dehydratase activity
Specific function:
Reversible hydration of carbon dioxide. May stimulate the sodium/bicarbonate transporter activity of SLC4A4 that acts in pH homeostasis. It is essential for acid overload removal from the retina and retina epithelium, and acid release in the choriocapillaris in the choroid.
Gene Name:
CA4
Uniprot ID:
P22748
Molecular weight:
35032.075
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Temperini C, Cecchi A, Scozzafava A, Supuran CT: Carbonic anhydrase inhibitors. Comparison of chlorthalidone, indapamide, trichloromethiazide, and furosemide X-ray crystal structures in adducts with isozyme II, when several water molecules make the difference. Bioorg Med Chem. 2009 Feb 1;17(3):1214-21. doi: 10.1016/j.bmc.2008.12.023. Epub 2008 Dec 24. [PubMed:19119014 ]
Enzyme Details
7. Carbonic anhydrase 9
General function:
Involved in carbonate dehydratase activity
Specific function:
Reversible hydration of carbon dioxide. Participates in pH regulation. May be involved in the control of cell proliferation and transformation. Appears to be a novel specific biomarker for a cervical neoplasia.
Gene Name:
CA9
Uniprot ID:
Q16790
Molecular weight:
49697.36
References
  1. Temperini C, Cecchi A, Scozzafava A, Supuran CT: Carbonic anhydrase inhibitors. Comparison of chlorthalidone, indapamide, trichloromethiazide, and furosemide X-ray crystal structures in adducts with isozyme II, when several water molecules make the difference. Bioorg Med Chem. 2009 Feb 1;17(3):1214-21. doi: 10.1016/j.bmc.2008.12.023. Epub 2008 Dec 24. [PubMed:19119014 ]

Transporters

Enzyme Details
1. Solute carrier family 12 member 1
General function:
Involved in transport
Specific function:
Electrically silent transporter system. Mediates sodium and chloride reabsorption. Plays a vital role in the regulation of ionic balance and cell volume
Gene Name:
SLC12A1
Uniprot ID:
Q13621
Molecular weight:
121449.1
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]