Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00881159

Structure

InChI Key XLLVATUSJHKQQF-UHFFFAOYSA-N
Smiles OC(COC=C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C13H9F17O2/c1-2-32-4-5(31)3-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2,5,31H,1,3-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H9F17O2
Molecular Weight 520.03
AlogP 5.91
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 29.46
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 94159-86-1
NORMAN SUSDAT
PubChem 3023875
ChemSpider 2289936.0