Keyword(s): Human Metabolites
Molecule Category Free-form
UNII K1HZ43C68Y
EPA CompTox DTXSID60241755

Structure

InChI Key DDSJXCGGOXKGSJ-UHFFFAOYSA-N
Smiles COc1cc(CC(=O)O)cc(OC)c1OC
InChI
InChI=1S/C11H14O5/c1-14-8-4-7(6-10(12)13)5-9(15-2)11(8)16-3/h4-5H,6H2,1-3H3,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O5
Molecular Weight 226.08
AlogP 1.34
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 64.99
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 951-82-6
NORMAN SUSDAT
FDA SRS K1HZ43C68Y
PubChem 70372
ChemSpider 63553.0