Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80229474

Structure

InChI Key HWYXDLNPCZITLD-UHFFFAOYSA-N
Smiles C(C(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)CO[P](OCCC(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)(O)=O
InChI
InChI=1S/C22H9F38O4P/c23-5(24,9(29,30)13(37,38)17(45,46)15(41,42)11(33,34)7(27,19(49,50)51)20(52,53)54)1-3-63-65(61,62)64-4-2-6(25,26)10(31,32)14(39,40)18(47,48)16(43,44)12(35,36)8(28,21(55,56)57)22(58,59)60/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 20.0
Polar Surface Area 55.76
Heavy Atoms 65.0

Cross References

Resources Reference
CAS NUMBER 78974-41-1
NORMAN SUSDAT
PubChem 3022261
ChemSpider 2288816.0