Keyword(s): Human Metabolites
Molecule Category Free-form
UNII G4O92KO71Z
EPA CompTox DTXSID8049383

Structure

InChI Key ZETIVVHRRQLWFW-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cccc(C=O)c1
InChI
InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)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 99-61-6
NORMAN SUSDAT
FDA SRS G4O92KO71Z
PubChem 7449
ChemSpider 7169.0