Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10177590

Structure

InChI Key WUQDRRXKNVIWIR-UHFFFAOYSA-N
Smiles Brc1ccc(cc1)S(=O)(=O)c1ccccc1
InChI
InChI=1S/C12H9BrO2S/c13-10-6-8-12(9-7-10)16(14,15)11-4-2-1-3-5-11/h1-9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H9Br1O2S1
Molecular Weight 295.95
AlogP 3.28
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 34.14
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 23038-36-0
NORMAN SUSDAT
PubChem 89970
ChemSpider 81217.0