Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9CXA2S32LC
EPA CompTox DTXSID70234138

Structure

InChI Key VLRWCHKOSBUGMB-UHFFFAOYSA-N
Smiles O=C(C=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F)CC
InChI
InChI=1/C11H8F6O/c1-2-9(18)6-3-7(10(12,13)14)5-8(4-6)11(15,16)17/h3-5H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H8F6O
Molecular Weight 270.05
AlogP 4.32
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 85068-34-4
NORMAN SUSDAT
FDA SRS 9CXA2S32LC
PubChem 522825