Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60164839

Structure

InChI Key KTPONRIHDUNNPD-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)=C)=O
InChI
InChI=1S/C15H9F19O2/c1-5(2)6(35)36-4-3-7(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/h1,3-4H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H9F19O2
Molecular Weight 582.03
AlogP 7.14
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 26.3
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 15166-00-4
NORMAN SUSDAT
PubChem 84812
ChemSpider 76510.0