Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50441560

Structure

InChI Key XNPUIKGMNMTLOL-UHFFFAOYSA-N
Smiles COC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C8H7F9O2/c1-19-4(18)2-3-5(9,10)6(11,12)7(13,14)8(15,16)17/h2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7F9O2
Molecular Weight 306.03
AlogP 3.41
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 132424-36-3
NORMAN SUSDAT
PubChem 10542652
ChemSpider 8718043.0