Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50189990

Structure

InChI Key CEGBRSQPRQXALB-UHFFFAOYSA-N
Smiles SCc1cc(Cl)c(Cl)cc1
InChI
InChI=1S/C7H6Cl2S/c8-6-2-1-5(4-10)3-7(6)9/h1-3,10H,4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6Cl2S1
Molecular Weight 191.96
AlogP 3.42
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 36480-40-7
NORMAN SUSDAT
PubChem 118986
ChemSpider 106323.0