Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30881364

Structure

InChI Key JIFGTNPOBGCFCV-UHFFFAOYSA-N
Smiles CC(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)CCOC(=O)C=C
InChI
InChI=1S/C15H10F18O2/c1-3-6(34)35-5-4-8(18,19)10(22,23)12(26,27)14(30,31)15(32,33)13(28,29)11(24,25)9(20,21)7(2,16)17/h3H,1,4-5H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H10F18O2
Molecular Weight 564.04
AlogP 6.84
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 26.3
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 57678-90-7
NORMAN SUSDAT