Keyword(s): Human Metabolites
Molecule Category Free-form
UNII S92HK2U8Z7
EPA CompTox DTXSID2061353

Structure

InChI Key GMKZBFFLCONHDE-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(OC(=O)c2ccccc2)cc1
InChI
InChI=1S/C13H9NO4/c15-13(10-4-2-1-3-5-10)18-12-8-6-11(7-9-12)14(16)17/h1-9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H9N1O4
Molecular Weight 243.05
AlogP 2.81
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 69.44
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 959-22-8
NORMAN SUSDAT
FDA SRS S92HK2U8Z7
PubChem 70396
ChemSpider 63575.0