Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7A1G9VO987
EPA CompTox DTXSID50194443

Structure

InChI Key RWDHTEMSFGMSDP-UHFFFAOYSA-N
Smiles CSc1cc(Cl)c(Cl)cc1Cl
InChI
InChI=1S/C7H5Cl3S/c1-11-7-3-5(9)4(8)2-6(7)10/h2-3H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5Cl3S1
Molecular Weight 225.92
AlogP 4.37
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 4163-78-4
NORMAN SUSDAT
FDA SRS 7A1G9VO987
PubChem 77819
ChemSpider 70215.0