Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50881169

Structure

InChI Key OPYLRJAHXRPJLM-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)F)C(O)CO[P](O)(O)=O
InChI
InChI=1S/C17H8F29O5P/c18-4(19,1-3(47)2-51-52(48,49)50)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)14(38,39)15(40,41)16(42,43)17(44,45)46/h3,47H,1-2H2,(H2,48,49,50)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H8F29O5P1
Molecular Weight 873.96
AlogP 8.67
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 17.0
Polar Surface Area 86.99
Heavy Atoms 52.0

Cross References

Resources Reference
CAS NUMBER 94200-43-8
NORMAN SUSDAT
PubChem 16206053
ChemSpider 17334229.0