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Showing metabocard for Triazene (HMDB0259152)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:37:24 UTC
Update Date2021-09-26 23:16:32 UTC
HMDB IDHMDB0259152
Secondary Accession NumbersNone
Metabolite Identification
Common NameTriazene
DescriptionTriazene belongs to the class of inorganic compounds known as homogeneous other non-metal compounds. These are inorganic non-metallic compounds in which the largest atom belongs to the class of 'other non-metals'. Based on a literature review a significant number of articles have been published on Triazene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Triazene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Triazene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0259152 (Triazene)


  Mrv1652309112123372D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
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3D MOL for HMDB0259152 (Triazene)

HMDB0259152
     RDKit          3D
Triazene
  6  5  0  0  0  0  0  0  0  0999 V2000
   -0.6179   -0.8415    0.6363 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956   -0.1361    0.3832 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879    0.5001   -0.8502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635   -0.9334   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -0.0132   -1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673    1.4241   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  1  4  1  0
  3  5  1  0
  3  6  1  0
M  END
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3D SDF for HMDB0259152 (Triazene)


  Mrv1652309112123372D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259152

> <DATABASE_NAME>
hmdb

> <SMILES>
NN=N

> <INCHI_IDENTIFIER>
InChI=1S/H3N3/c1-3-2/h(H3,1,2)

> <INCHI_KEY>
AYNNSCRYTDRFCP-UHFFFAOYSA-N

> <FORMULA>
H3N3

> <MOLECULAR_WEIGHT>
45.045

> <EXACT_MASS>
45.032697109

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
3.8092420720736797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
triaz-1-ene

> <JCHEM_LOGP>
-0.2740767956666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.72980767451575

> <JCHEM_PKA_STRONGEST_BASIC>
2.3033419378593627

> <JCHEM_POLAR_SURFACE_AREA>
62.23

> <JCHEM_REFRACTIVITY>
12.5629

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
triazene

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0259152 (Triazene)

HMDB0259152
     RDKit          3D
Triazene
  6  5  0  0  0  0  0  0  0  0999 V2000
   -0.6179   -0.8415    0.6363 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956   -0.1361    0.3832 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879    0.5001   -0.8502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635   -0.9334   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -0.0132   -1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673    1.4241   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  1  4  1  0
  3  5  1  0
  3  6  1  0
M  END
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PDB for HMDB0259152 (Triazene)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  N   UNK     0       2.310  -1.334   0.000  0.00  0.00           N+0
HETATM    2  N   UNK     0       3.644  -2.104   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       4.977  -1.334   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for HMDB0259152 (Triazene)

COMPND    HMDB0259152
HETATM    1  N1  UNL     1      -0.618  -0.842   0.636  1.00  0.00           N  
HETATM    2  N2  UNL     1       0.396  -0.136   0.383  1.00  0.00           N  
HETATM    3  N3  UNL     1       0.488   0.500  -0.850  1.00  0.00           N  
HETATM    4  H1  UNL     1      -1.364  -0.933  -0.081  1.00  0.00           H  
HETATM    5  H2  UNL     1       1.031  -0.013  -1.597  1.00  0.00           H  
HETATM    6  H3  UNL     1       0.067   1.424  -1.076  1.00  0.00           H  
CONECT    1    2    2    4
CONECT    2    3
CONECT    3    5    6
END
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SMILES for HMDB0259152 (Triazene)

NN=N
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INCHI for HMDB0259152 (Triazene)

InChI=1S/H3N3/c1-3-2/h(H3,1,2)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-TriazeneChEBI
Chemical FormulaH3N3
Average Molecular Weight45.045
Monoisotopic Molecular Weight45.032697109
IUPAC Nametriaz-1-ene
Traditional Nametriazene
CAS Registry NumberNot Available
SMILES
NN=N
InChI Identifier
InChI=1S/H3N3/c1-3-2/h(H3,1,2)
InChI KeyAYNNSCRYTDRFCP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as homogeneous other non-metal compounds. These are inorganic non-metallic compounds in which the largest atom belongs to the class of 'other non-metals'.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassHomogeneous other non-metal compounds
Sub ClassNot Available
Direct ParentHomogeneous other non-metal compounds
Alternative ParentsNot Available
Substituents
  • Homogeneous other non metal
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.27ChemAxon
pKa (Strongest Acidic)19.73ChemAxon
pKa (Strongest Basic)2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area62.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity12.56 m³·mol⁻¹ChemAxon
Polarizability3.81 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+112.64230932474
DeepCCS[M-H]-110.8330932474
DeepCCS[M-2H]-146.05430932474
DeepCCS[M+Na]+119.57830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TriazeneNN=N1622.5Standard polar33892256
TriazeneNN=N675.2Standard non polar33892256
TriazeneNN=N1306.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Triazene,1TMS,isomer #1C[Si](C)(C)NN=N1125.2Semi standard non polar33892256
Triazene,1TMS,isomer #1C[Si](C)(C)NN=N877.0Standard non polar33892256
Triazene,1TMS,isomer #1C[Si](C)(C)NN=N1894.7Standard polar33892256
Triazene,1TMS,isomer #2C[Si](C)(C)N=NN1004.8Semi standard non polar33892256
Triazene,1TMS,isomer #2C[Si](C)(C)N=NN787.9Standard non polar33892256
Triazene,1TMS,isomer #2C[Si](C)(C)N=NN1669.1Standard polar33892256
Triazene,2TMS,isomer #1C[Si](C)(C)N(N=N)[Si](C)(C)C1182.7Semi standard non polar33892256
Triazene,2TMS,isomer #1C[Si](C)(C)N(N=N)[Si](C)(C)C1093.4Standard non polar33892256
Triazene,2TMS,isomer #1C[Si](C)(C)N(N=N)[Si](C)(C)C1577.8Standard polar33892256
Triazene,2TMS,isomer #2C[Si](C)(C)N=NN[Si](C)(C)C1097.0Semi standard non polar33892256
Triazene,2TMS,isomer #2C[Si](C)(C)N=NN[Si](C)(C)C933.1Standard non polar33892256
Triazene,2TMS,isomer #2C[Si](C)(C)N=NN[Si](C)(C)C1661.7Standard polar33892256
Triazene,3TMS,isomer #1C[Si](C)(C)N=NN([Si](C)(C)C)[Si](C)(C)C1187.8Semi standard non polar33892256
Triazene,3TMS,isomer #1C[Si](C)(C)N=NN([Si](C)(C)C)[Si](C)(C)C1110.3Standard non polar33892256
Triazene,3TMS,isomer #1C[Si](C)(C)N=NN([Si](C)(C)C)[Si](C)(C)C1426.4Standard polar33892256
Triazene,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NN=N1261.2Semi standard non polar33892256
Triazene,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NN=N1063.9Standard non polar33892256
Triazene,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NN=N1898.0Standard polar33892256
Triazene,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=NN1222.0Semi standard non polar33892256
Triazene,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=NN1012.1Standard non polar33892256
Triazene,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=NN1912.9Standard polar33892256
Triazene,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(N=N)[Si](C)(C)C(C)(C)C1506.1Semi standard non polar33892256
Triazene,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(N=N)[Si](C)(C)C(C)(C)C1429.4Standard non polar33892256
Triazene,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(N=N)[Si](C)(C)C(C)(C)C1632.1Standard polar33892256
Triazene,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=NN[Si](C)(C)C(C)(C)C1451.3Semi standard non polar33892256
Triazene,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=NN[Si](C)(C)C(C)(C)C1301.1Standard non polar33892256
Triazene,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=NN[Si](C)(C)C(C)(C)C1650.0Standard polar33892256
Triazene,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1694.7Semi standard non polar33892256
Triazene,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1694.2Standard non polar33892256
Triazene,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1671.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Triazene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-32f44002dc4943006fe22021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Triazene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID102956
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTriazene
METLIN IDNot Available
PubChem Compound115034
PDB IDNot Available
ChEBI ID35468
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]