Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80881238

Structure

InChI Key ZCSHSWXXDMBWOP-UHFFFAOYSA-N
Smiles FC(F)(F)C(F)(CC1CO1)C(F)(F)F
InChI
InChI=1S/C6H5F7O/c7-4(5(8,9)10,6(11,12)13)1-3-2-14-3/h3H,1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5F7O1
Molecular Weight 226.02
AlogP 2.61
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 12.53
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 74328-57-7
NORMAN SUSDAT
PubChem 4200740
ChemSpider 3410948.0