Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 887RZ2KVC6
EPA CompTox DTXSID90179370

Structure

InChI Key QIIWEVWPOBNGLP-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cccc2c1CCC2=O
InChI
InChI=1S/C9H7NO3/c11-9-5-4-6-7(9)2-1-3-8(6)10(12)13/h1-3H,4-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H7N1O3
Molecular Weight 177.04
AlogP 1.72
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 60.21
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 24623-25-4
NORMAN SUSDAT
FDA SRS 887RZ2KVC6
PubChem 90563
ChemSpider 81770.0