Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3066215

Structure

InChI Key SQNZLBOJCWQLGQ-UHFFFAOYSA-N
Smiles CC(C)(C)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C10H11F7O2/c1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17/h4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11F7O2
Molecular Weight 296.06
AlogP 3.39
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 34.14
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 17587-22-3
NORMAN SUSDAT
PubChem 28614
ChemSpider 26612.0