Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8GL62944A8
EPA CompTox DTXSID80164750

Structure

InChI Key WZMGQHIBXUAYGS-UHFFFAOYSA-N
Smiles Cc1nc(c(O)cc1)[N+](=O)[O-]
InChI
InChI=1S/C6H6N2O3/c1-4-2-3-5(9)6(7-4)8(10)11/h2-3,9H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6N2O3
Molecular Weight 154.04
AlogP 1.0
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 76.26
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 15128-90-2
NORMAN SUSDAT
FDA SRS 8GL62944A8
PubChem 84801
ChemSpider 76402.0