Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8069484

Structure

InChI Key BFSVEUJCJYGSKA-UHFFFAOYSA-N
Smiles CCN(CCC[Si](OC)(OC)OC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C16H20F17NO5SSi/c1-5-34(7-6-8-41(37-2,38-3)39-4)40(35,36)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h5-8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H20F17NO5SSi
Molecular Weight 689.06
AlogP 5.87
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 16.0
Polar Surface Area 65.07
Heavy Atoms 41.0

Cross References

Resources Reference
CAS NUMBER 61660-12-6
NORMAN SUSDAT