Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DO5AR91I76
EPA CompTox DTXSID70221684

Structure

InChI Key RTSOJVJDKNKNFU-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(cc1)c1ccc(o1)C=O
InChI
InChI=1S/C11H7NO4/c13-7-10-5-6-11(16-10)8-1-3-9(4-2-8)12(14)15/h1-7H

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H7N1O4
Molecular Weight 217.04
AlogP 2.67
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 73.35
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 7147-77-5
NORMAN SUSDAT
FDA SRS DO5AR91I76
PubChem 81567
ChemSpider 73597.0