Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20379982

Structure

InChI Key OHNVFWYDJQNNQO-UHFFFAOYSA-N
Smiles OC(=O)C(=C)CC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C13H5F17O4/c1-3(5(32)33)2-4(31)34-13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h1-2H2,(H,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H5F17O4
Molecular Weight 547.99
AlogP 5.53
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 63.6
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 230295-05-3
NORMAN SUSDAT
PubChem 2776314
ChemSpider 2056633.0