Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NMT539C7LN
EPA CompTox DTXSID7061562

Structure

InChI Key ZIXXRXGPBFMPFD-UHFFFAOYSA-N
Smiles Clc1ccc(SSc2ccc(Cl)cc2)cc1
InChI
InChI=1S/C12H8Cl2S2/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H8Cl2S2
Molecular Weight 285.94
AlogP 5.79
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 1142-19-4
NORMAN SUSDAT
FDA SRS NMT539C7LN
PubChem 14360
ChemSpider 13721.0