Keyword(s): Human Metabolites
Molecule Category Free-form
UNII X2K99TM19Q
EPA CompTox DTXSID0024555

Structure

InChI Key GAUZCKBSTZFWCT-UHFFFAOYSA-N
Smiles c1([N+](=Nc2ccccc2)[O-])ccccc1
InChI
InChI=1S/C12H10N2O/c15-14(12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H11N2O1
Molecular Weight 198.08
AlogP 3.61
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 38.43
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 495-48-7
NORMAN SUSDAT
FDA SRS X2K99TM19Q
PubChem 10316
ChemSpider 9894.0