Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30379933

Structure

InChI Key AVKVPTNDWAGIMH-UHFFFAOYSA-N
Smiles FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COCC1CO1
InChI
InChI=1S/C12H8F16O2/c13-5(14)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(15,16)3-29-1-4-2-30-4/h4-5H,1-3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H8F16O2
Molecular Weight 488.03
AlogP 5.11
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 21.76
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 125370-60-7
NORMAN SUSDAT
PubChem 2776262
ChemSpider 2056581.0