Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 89RAG7SB3B
EPA CompTox DTXSID2034885

Structure

InChI Key JHJOOSLFWRRSGU-UHFFFAOYSA-N
Smiles COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl
InChI
InChI=1S/C8H8Cl3O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8Cl3O3P1S1
Molecular Weight 319.9
AlogP 4.54
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 27.69
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 299-84-3
NORMAN SUSDAT
FDA SRS 89RAG7SB3B
PubChem 9298
ChemSpider 8939.0