Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50188524

Structure

InChI Key VHBFBNCERXCECQ-UHFFFAOYSA-N
Smiles Cc1ccc(Cl)cc1S(=O)(=O)Cl
InChI
InChI=1S/C7H6Cl2O2S/c1-5-2-3-6(8)4-7(5)12(9,10)11/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6Cl2O2S1
Molecular Weight 223.95
AlogP 2.58
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 34.14
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 34981-38-9
NORMAN SUSDAT
PubChem 100415
ChemSpider 90729.0