Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20881171

Structure

InChI Key AGKXMXVIKUJGIA-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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)CO[P](O)(O)=O
InChI
InChI=1S/C19H8F33O5P/c20-4(21,1-3(53)2-57-58(54,55)56)5(22,23)6(24,25)7(26,27)8(28,29)9(30,31)10(32,33)11(34,35)12(36,37)13(38,39)14(40,41)15(42,43)16(44,45)17(46,47)18(48,49)19(50,51)52/h3,53H,1-2H2,(H2,54,55,56)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H8F33O5P1
Molecular Weight 973.96
AlogP 9.94
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 19.0
Polar Surface Area 86.99
Heavy Atoms 58.0

Cross References

Resources Reference
CAS NUMBER 94200-44-9
NORMAN SUSDAT
PubChem 16206054
ChemSpider 17334230.0