Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2070502

Structure

InChI Key FGUIJRKFZDKNCE-UHFFFAOYSA-N
Smiles O=S(=O)(N(CC)CCC[Si](Cl)(Cl)Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1/C12H11Cl3F15NO2SSi/c1-2-31(4-3-5-35(13,14)15)34(32,33)12(29,30)10(24,25)8(20,21)6(16,17)7(18,19)9(22,23)11(26,27)28/h2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H11Cl3F15NO2SSi
Molecular Weight 650.91
AlogP 7.02
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 37.38
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 67584-50-3
NORMAN SUSDAT
PubChem 105439