24055 <common-name>Caffeic acid ethyl ester</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id>5317238</pubchem-id> <chemical-formula>C11H12O4</chemical-formula> <weight>208.21</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-05-25T20:45:14Z</created-at> <updated-at type="dateTime">2026-08-18T09:13:01Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>CCOC(=O)\C=C\C1=CC(O)=C(O)C=C1</moldb-smiles> <moldb-formula>C11H12O4</moldb-formula> <moldb-inchi>InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+</moldb-inchi> <moldb-inchikey>WDKYDMULARNCIS-GQCTYLIASA-N</moldb-inchikey> <moldb-average-mass type="decimal">208.2106</moldb-average-mass> <moldb-mono-mass type="decimal">208.073558872</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.6</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM022950</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00126254</susdat-id> <iupac>ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate</iupac> <moldb-polar-surface-area>66.76</moldb-polar-surface-area> <moldb-refractivity>56.539400000000015</moldb-refractivity> <moldb-polarizability>21.578300241247092</moldb-polarizability> <moldb-rotatable-bond-count>4</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>9.208644817342979</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-6.283759908269716</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>2.60</moldb-alogps-logp> <moldb-alogps-logs>-2.41</moldb-alogps-logs> <moldb-alogps-solubility>8.10e-01 g/l</moldb-alogps-solubility> </compound>