Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0069385

Structure

InChI Key HQMWYXQYQCOBOU-UHFFFAOYSA-N
Smiles CCCCCCCCCC(C)(C)SSC(Cl)(Cl)Cl
InChI
InChI=1S/C13H25Cl3S2/c1-4-5-6-7-8-9-10-11-12(2,3)17-18-13(14,15)16/h4-11H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H25Cl3S2
Molecular Weight 350.05
AlogP 7.61
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 10.0
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 60114-74-1
NORMAN SUSDAT
PubChem 108889
ChemSpider 97921.0