46061 <common-name>1,5-bis(3,4-dimethoxyphenyl)-penta-1,4-dien-3-one</common-name> <description nil="true"/> <cas>38552-39-5</cas> <pubchem-id>463904</pubchem-id> <chemical-formula>C21H22O5</chemical-formula> <weight nil="true"/> <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">2016-06-03T12:43:02Z</created-at> <updated-at type="dateTime">2026-03-31T17:53:16Z</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>COC1=CC=C(C=CC(=O)C=CC2=CC=C(OC)C(OC)=C2)C=C1OC</moldb-smiles> <moldb-formula>C21H22O5</moldb-formula> <moldb-inchi>InChI=1S/C21H22O5/c1-23-18-11-7-15(13-20(18)25-3)5-9-17(22)10-6-16-8-12-19(24-2)21(14-16)26-4/h5-14H,1-4H3</moldb-inchi> <moldb-inchikey>BUWQOPHMYRXMLL-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">354.402</moldb-average-mass> <moldb-mono-mass type="decimal">354.146723808</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>1155046</chemspider-id> <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>CHEM044956</chemdb-id> <dsstox-id>DTXSID00332757</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00007020</stoff-ident-id> <susdat-id>NS00009670</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>53.99000000000001</moldb-polar-surface-area> <moldb-refractivity>102.88</moldb-refractivity> <moldb-polarizability>39.3744636546393</moldb-polarizability> <moldb-rotatable-bond-count>8</moldb-rotatable-bond-count> <moldb-acceptor-count>5</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-4.145313320590814</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>4.31</moldb-alogps-logp> <moldb-alogps-logs>-5.59</moldb-alogps-logs> <moldb-alogps-solubility>9.07e-04 g/l</moldb-alogps-solubility> </compound>