Keyword(s): Human Metabolites
Molecule Category Free-form
UNII C86J6UCY6P
EPA CompTox DTXSID40193309

Structure

InChI Key MSEBQGULDWDIRW-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(F)cc1
InChI
InChI=1S/C8H7FO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7F1O2
Molecular Weight 154.04
AlogP 1.61
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 403-33-8
NORMAN SUSDAT
FDA SRS C86J6UCY6P
PubChem 67878
ChemSpider 61195.0