Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90583372

Structure

InChI Key RCEZZFWALYXONB-UHFFFAOYSA-N
Smiles OCC1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1
InChI
InChI=1S/C13H11F9O/c14-10(15,11(16,17)12(18,19)13(20,21)22)6-5-8-1-3-9(7-23)4-2-8/h1-4,23H,5-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H11F9O1
Molecular Weight 354.07
AlogP 4.58
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 20.23
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 892154-66-4
NORMAN SUSDAT
PubChem 16211129
ChemSpider 17339186.0