Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 79U9LYF10I
EPA CompTox DTXSID9061338

Structure

InChI Key WRRZKDVBPZBNJN-UHFFFAOYSA-N
Smiles COc1ccc(/C=C/C(=O)C)cc1
InChI
InChI=1S/C11H12O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h3-8H,1-2H3/b4-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12O2
Molecular Weight 176.08
AlogP 2.3
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 943-88-4
NORMAN SUSDAT
FDA SRS 79U9LYF10I
PubChem 95414
ChemSpider 86110.0