Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80512651

Structure

InChI Key OFKVNZMFVOPTAR-UHFFFAOYSA-N
Smiles Oc1cccc(Oc2ccc(cc2Cl)C(F)(F)F)c1
InChI
InChI=1S/C13H8ClF3O2/c14-11-6-8(13(15,16)17)4-5-12(11)19-10-3-1-2-9(18)7-10/h1-7,18H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H8Cl1F3O2
Molecular Weight 288.02
AlogP 4.86
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 29.46
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 50594-76-8
NORMAN SUSDAT
PubChem 12906260