Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50561590

Structure

InChI Key ZDYYWMSLMLTXDM-UHFFFAOYSA-N
Smiles FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H9F26O4P1
Molecular Weight 789.98
AlogP 9.38
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 16.0
Polar Surface Area 55.76
Heavy Atoms 47.0

Cross References

Resources Reference
CAS NUMBER 4004-51-7
NORMAN SUSDAT
PubChem 14550408
ChemSpider 31045606.0