Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8069519

Structure

InChI Key RXBGQMAHSXLVLU-UHFFFAOYSA-N
Smiles Clc1ccc(Cl)c2c1SCC2=O
InChI
InChI=1S/C8H4Cl2OS/c9-4-1-2-5(10)8-7(4)6(11)3-12-8/h1-2H,3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H4Cl2O1S1
Molecular Weight 217.94
AlogP 3.28
Hydrogen Bond Acceptor 2.0
Polar Surface Area 17.07
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 61886-43-9
NORMAN SUSDAT
PubChem 112766
ChemSpider 97930.0