Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40358193

Structure

InChI Key DNKSIIHRKWTIRH-UHFFFAOYSA-N
Smiles Fc1cccc(COc2ccc(C=O)cc2)c1
InChI
InChI=1S/C14H11FO2/c15-13-3-1-2-12(8-13)10-17-14-6-4-11(9-16)5-7-14/h1-9H,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H11F1O2
Molecular Weight 230.07
AlogP 3.22
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 66742-57-2
NORMAN SUSDAT
PubChem 880119
ChemSpider 768621.0