Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 44E2KF3T6P
EPA CompTox DTXSID5062976

Structure

InChI Key GFFGYTMCNVMFAJ-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc(ccc1)N=C=O
InChI
InChI=1S/C7H4N2O3/c10-5-8-6-2-1-3-7(4-6)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 3320-87-4
NORMAN SUSDAT
FDA SRS 44E2KF3T6P
PubChem 76835
ChemSpider 69290.0