Keyword(s): Human Metabolites
Molecule Category Free-form
UNII J573M24A77
EPA CompTox DTXSID7022205

Structure

InChI Key KJGYFISADIZFEL-UHFFFAOYSA-N
Smiles Clc1ccc(cc1)S(=O)c1ccc(Cl)cc1
InChI
InChI=1S/C12H8Cl2OS/c13-9-1-5-11(6-2-9)16(15)12-7-3-10(14)4-8-12/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H8Cl2O1S1
Molecular Weight 269.97
AlogP 4.16
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 3085-42-5
NORMAN SUSDAT
FDA SRS J573M24A77
PubChem 18329
ChemSpider 17310.0