Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 96ZG43F5TE
EPA CompTox DTXSID9061548

Structure

InChI Key VZOPVKZLLGMDDG-UHFFFAOYSA-N
Smiles [O-][n+]1ccc(cc1)c1ccccc1
InChI
InChI=1S/C11H9NO/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H9N1O1
Molecular Weight 171.07
AlogP 1.99
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 26.94
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 1131-61-9
NORMAN SUSDAT
FDA SRS 96ZG43F5TE
PubChem 70803
ChemSpider 63968.0