Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NX859P8MB0
EPA CompTox DTXSID5022061

Structure

InChI Key BXRFQSNOROATLV-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(C=O)cc1
InChI
InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5N1O3
Molecular Weight 151.03
AlogP 1.41
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 60.21
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 555-16-8
NORMAN SUSDAT
FDA SRS NX859P8MB0
PubChem 541
ChemSpider 526.0