Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50881164

Structure

InChI Key JUINJVGRXCBZQR-UHFFFAOYSA-N
Smiles C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C1OC(OC1)(C)C
InChI
InChI=1S/C15H11F19O2/c1-6(2)35-4-5(36-6)3-7(16,17)9(19,20)11(23,24)13(27,28)12(25,26)10(21,22)8(18,14(29,30)31)15(32,33)34/h5H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H11F19O2
Molecular Weight 584.05
AlogP 7.17
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 18.46
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 94159-90-7
NORMAN SUSDAT
PubChem 11971317
ChemSpider 10144698.0