Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6SV296C6QI
EPA CompTox DTXSID3022087

Structure

InChI Key JDTMUJBWSGNMGR-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(Oc2ccccc2)cc1
InChI
InChI=1S/C12H9NO3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H9N1O3
Molecular Weight 215.06
AlogP 3.39
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 52.37
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 620-88-2
NORMAN SUSDAT
FDA SRS 6SV296C6QI
PubChem 12110
ChemSpider 11613.0