Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0BRD860889
EPA CompTox DTXSID5034775

Structure

InChI Key QCKIOHMRUZJYQZ-XYOKQWHBSA-N
Smiles CCOP(=S)(OCC)OC(=CCl)c1cc(Cl)ccc1Cl
InChI
InChI=1S/C12H14Cl3O3PS/c1-3-16-19(20,17-4-2)18-12(8-13)10-7-9(14)5-6-11(10)15/h5-8H,3-4H2,1-2H3/b12-8+

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14Cl3O3P1S1
Molecular Weight 373.95
AlogP 5.84
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 27.69
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 1757-18-2
NORMAN SUSDAT
FDA SRS 0BRD860889
PubChem 6433292
ChemSpider 4938465.0