Keyword(s): Human Metabolites
Molecule Category Free-form
UNII X3G278U4YT
EPA CompTox DTXSID1059941

Structure

InChI Key QAFJIJWLEBLXHH-UHFFFAOYSA-N
Smiles COC(=O)c1c(F)cccc1
InChI
InChI=1S/C8H7FO2/c1-11-8(10)6-4-2-3-5-7(6)9/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 394-35-4
NORMAN SUSDAT
FDA SRS X3G278U4YT
PubChem 67854
ChemSpider 61171.0