Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80146379

Structure

InChI Key WIZMCLXMWBKNKH-UHFFFAOYSA-N
Smiles COc1ccc(OC(=O)C(=C)C)cc1
InChI
InChI=1S/C11H12O3/c1-8(2)11(12)14-10-6-4-9(13-3)5-7-10/h4-7H,1H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12O3
Molecular Weight 192.08
AlogP 2.18
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 35.53
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 10430-85-0
NORMAN SUSDAT
PubChem 82626
ChemSpider 74563.0