Keyword(s): Human Metabolites
Molecule Category Free-form
UNII O256QW5Y0Q
EPA CompTox DTXSID4041785

Structure

InChI Key SBLPWPLKGFWLKK-UHFFFAOYSA-N
Smiles CCOP(=S)(OCC)Oc1cc(Cl)c(Cl)c(SC)c1
InChI
InChI=1S/C11H15Cl2O3PS2/c1-4-14-17(18,15-5-2)16-8-6-9(12)11(13)10(7-8)19-3/h6-7H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15Cl2O3P1S2
Molecular Weight 359.96
AlogP 5.39
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 27.69
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 60238-56-4
NORMAN SUSDAT
FDA SRS O256QW5Y0Q
PubChem 43239
ChemSpider 39407.0