Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50881189

Structure

InChI Key BNLPWLDLWVJTKW-UHFFFAOYSA-N
Smiles O=C(OCC(COC(=O)C=C)(COC(=O)C=C)COC[SiH](OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C
InChI
InChI=1/C37H41F13O14Si/c1-7-24(51)58-16-30(17-59-25(52)8-2,18-60-26(53)9-3)15-57-23-65(14-13-32(38,39)33(40,41)34(42,43)35(44,45)36(46,47)37(48,49)50)64-22-31(19-61-27(54)10-4,20-62-28(55)11-5)21-63-29(56)12-6/h7-12,65H,1-6,13-23H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H41F13O14Si
Molecular Weight 984.21
AlogP 5.76
Hydrogen Bond Acceptor 14.0
Number of Rotational Bond 32.0
Polar Surface Area 176.26
Heavy Atoms 65.0

Cross References

Resources Reference
CAS NUMBER 94237-12-4
NORMAN SUSDAT