Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60873414

Structure

InChI Key BBDDRBGAFBSXRZ-UHFFFAOYSA-N
Smiles FC(C(F)(F)C(F)(F)F)(C(F)(C(F)(C(F)(C(F)(C(F)(F)CCOP(O)(OCCC(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)F)F)F)=O)F)F)F)F)F
InChI
InChI=1S/C22H9F38O4P/c23-5(24,7(27,28)9(31,32)11(35,36)13(39,40)14(41,42)16(45,46)18(49,50)20(53,54)22(58,59)60)1-3-63-65(61,62)64-4-2-6(25,26)8(29,30)10(33,34)12(37,38)15(43,44)17(47,48)19(51,52)21(55,56)57/h1-4H2,(H,61,62)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H9F38O4P1
Molecular Weight 1089.96
AlogP 13.19
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 22.0
Polar Surface Area 55.76
Heavy Atoms 65.0

Cross References

Resources Reference
CAS NUMBER 1158182-60-5
NORMAN SUSDAT