Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90659945

Structure

InChI Key VHTNJYGNFUMJTN-UHFFFAOYSA-N
Smiles CCC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C8H5F11O/c1-2-3(20)4(9,10)5(11,12)6(13,14)7(15,16)8(17,18)19/h2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H5F11O1
Molecular Weight 326.02
AlogP 4.07
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 17.07
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 383177-55-7
NORMAN SUSDAT
PubChem 44630454
ChemSpider 24589976.0