Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0073611

Structure

InChI Key JDICMOLUAHZVDS-UHFFFAOYSA-N
Smiles O=CC1=CC=C(F)C(OC=2C=CC=CC2)=C1
InChI
InChI=1/C13H9FO2/c14-12-7-6-10(9-15)8-13(12)16-11-4-2-1-3-5-11/h1-9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H9FO2
Molecular Weight 216.06
AlogP 3.43
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 68359-57-9
NORMAN SUSDAT
PubChem 110068