Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70881368

Structure

InChI Key WAMJRQKSJMEKEM-UHFFFAOYNA-N
Smiles OC(COP(O)(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C24H13F38O6P/c25-7(26,11(31,32)15(39,40)19(47,48)17(43,44)13(35,36)9(29,21(51,52)53)22(54,55)56)1-5(63)3-67-69(65,66)68-4-6(64)2-8(27,28)12(33,34)16(41,42)20(49,50)18(45,46)14(37,38)10(30,23(57,58)59)24(60,61)62/h5-6,63-64H,1-4H2,(H,65,66)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H13F38O6P1
Molecular Weight 1149.98
AlogP 11.91
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 22.0
Polar Surface Area 96.22
Heavy Atoms 69.0

Cross References

Resources Reference
CAS NUMBER 63295-20-5
NORMAN SUSDAT