Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 26R7D6SR8G
EPA CompTox DTXSID0062975

Structure

InChI Key JRVZITODZAQRQM-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccccc1N=C=O
InChI
InChI=1S/C7H4N2O3/c10-5-8-6-3-1-2-4-7(6)9(11)12/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4N2O3
Molecular Weight 164.02
AlogP 1.56
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 72.57
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 3320-86-3
NORMAN SUSDAT
FDA SRS 26R7D6SR8G
PubChem 76834
ChemSpider 69289.0