Keyword(s): Human Metabolites
Molecule Category Free-form
UNII F46BE5U6P8
EPA CompTox DTXSID60190077

Structure

InChI Key JFNARRJEBQBMJF-UHFFFAOYSA-N
Smiles CC(=O)Oc1c(C)c(C)c(O)cc1C
InChI
InChI=1S/C11H14O3/c1-6-5-10(13)7(2)8(3)11(6)14-9(4)12/h5,13H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O3
Molecular Weight 194.09
AlogP 2.24
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 46.53
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 36592-62-8
NORMAN SUSDAT
FDA SRS F46BE5U6P8
PubChem 119024
ChemSpider 106352.0