Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1067627

Structure

InChI Key PJMXUSNWBKGQEZ-UHFFFAOYSA-N
Smiles CC(=C)C(=O)Oc1ccc(O)cc1
InChI
InChI=1S/C10H10O3/c1-7(2)10(12)13-9-5-3-8(11)4-6-9/h3-6,11H,1H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10O3
Molecular Weight 178.06
AlogP 1.87
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 46.53
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 31480-93-0
NORMAN SUSDAT
PubChem 93152
ChemSpider 84096.0