Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8CJX5I27B7
EPA CompTox DTXSID2061480

Structure

InChI Key AFWKBSMFXWNGRE-UHFFFAOYSA-N
Smiles COc1c(O)ccc(/C=C/C(=O)C)c1
InChI
InChI=1S/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3/b4-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12O3
Molecular Weight 192.08
AlogP 2.0
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 46.53
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 22214-42-2
NORMAN SUSDAT
FDA SRS 8CJX5I27B7
PubChem 14121
ChemSpider 13498.0