Keyword(s): Human Metabolites
Molecule Category Free-form
UNII FLR6R453DD
EPA CompTox DTXSID1041766

Structure

InChI Key ZHLKXBJTJHRTTE-UHFFFAOYSA-N
Smiles Clc1ccc(CSc2ccc(Cl)cc2)cc1
InChI
InChI=1S/C13H10Cl2S/c14-11-3-1-10(2-4-11)9-16-13-7-5-12(15)6-8-13/h1-8H,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H10Cl2S1
Molecular Weight 267.99
AlogP 5.29
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 103-17-3
NORMAN SUSDAT
FDA SRS FLR6R453DD
PubChem 7639
ChemSpider 7357.0