Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00880223

Structure

InChI Key QGIJZPXLSMRDCW-UHFFFAOYSA-N
Smiles C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)COC(C=C)=O
InChI
InChI=1S/C14H7F19O2/c1-2-5(34)35-4-3-6(15,16)8(18,19)10(22,23)12(26,27)11(24,25)9(20,21)7(17,13(28,29)30)14(31,32)33/h2H,1,3-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H7F19O2
Molecular Weight 568.01
AlogP 6.75
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 26.3
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 15577-26-1
NORMAN SUSDAT
PubChem 84997
ChemSpider 76671.0