Keyword(s): Human Metabolites
Molecule Category Free-form
UNII A6UNS7FMA7
EPA CompTox DTXSID50241784

Structure

InChI Key RJCBYBQJVXVVKB-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(Sc2ccccc2)cc1
InChI
InChI=1S/C12H9NO2S/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 C12H9N1O2S1
Molecular Weight 231.04
AlogP 3.75
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 43.14
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 952-97-6
NORMAN SUSDAT
FDA SRS A6UNS7FMA7
PubChem 13720
ChemSpider 13125.0