Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 48R8LAM7YX
EPA CompTox DTXSID7061932

Structure

InChI Key ALGQVMMYDWQDEC-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(/C=C/C=O)cc1
InChI
InChI=1S/C9H7NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-7H/b2-1+

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H7N1O3
Molecular Weight 177.04
AlogP 1.81
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 60.21
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 1734-79-8
NORMAN SUSDAT
FDA SRS 48R8LAM7YX
PubChem 15614
ChemSpider 14854.0