Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60379860

Structure

InChI Key GEEMGMOJBUUPBY-UHFFFAOYSA-N
Smiles OC(COC(=O)C=C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C12H9F13O3/c1-2-6(27)28-4-5(26)3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2,5,26H,1,3-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H9F13O3
Molecular Weight 448.03
AlogP 4.21
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 46.53
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 127377-12-2
NORMAN SUSDAT
PubChem 2776166
ChemSpider 82518.0