Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90881168

Structure

InChI Key CTRZOOKWLBIDKA-UHFFFAOYSA-N
Smiles C(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(O)CO[P](O)(O)=O
InChI
InChI=1S/C15H8F25O5P/c16-4(17,1-3(41)2-45-46(42,43)44)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)13(34,35)14(36,37)15(38,39)40/h3,41H,1-2H2,(H2,42,43,44)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H8F25O5P1
Molecular Weight 773.97
AlogP 7.4
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 15.0
Polar Surface Area 86.99
Heavy Atoms 46.0

Cross References

Resources Reference
CAS NUMBER 94200-42-7
NORMAN SUSDAT
PubChem 16206052
ChemSpider 17334228.0