Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90881305

Structure

InChI Key GSPDBXPMTTYLFV-UHFFFAOYSA-N
Smiles OP(=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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)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/C24HF50O2P/c25-1(26,5(33,34)9(41,42)13(49,50)17(57,58)21(65,66)67)3(29,30)7(37,38)11(45,46)15(53,54)19(61,62)23(71,72)77(75,76)24(73,74)20(63,64)16(55,56)12(47,48)8(39,40)4(31,32)2(27,28)6(35,36)10(43,44)14(51,52)18(59,60)22(68,69)70/h(H,75,76)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H1F50O2P1
Molecular Weight 1301.89
AlogP 16.27
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 22.0
Polar Surface Area 37.3
Heavy Atoms 77.0

Cross References

Resources Reference
CAS NUMBER 63225-54-7
NORMAN SUSDAT