Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80164033

Structure

InChI Key SSMVDPYHLFEAJE-UHFFFAOYSA-N
Smiles Nc1ccc(cc1)N=[N+]=[N-]
InChI
InChI=1S/C6H6N4/c7-5-1-3-6(4-2-5)9-10-8/h1-4H,7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6N4
Molecular Weight 134.06
AlogP 2.21
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 74.78
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 14860-64-1
NORMAN SUSDAT
PubChem 84674
ChemSpider 76384.0