35081 <common-name>O-Ethylcubebin</common-name> <description nil="true"/> <cas>146830-09-3</cas> <pubchem-id nil="true"/> <chemical-formula>C22H24O6</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">2016-05-26T04:34:13Z</created-at> <updated-at type="dateTime">2016-11-09T01:21:02Z</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>CCOC1OCC(CC2=CC3=C(OCO3)C=C2)C1CC1=CC2=C(OCO2)C=C1</moldb-smiles> <moldb-formula>C22H24O6</moldb-formula> <moldb-inchi>InChI=1S/C22H24O6/c1-2-23-22-17(8-15-4-6-19-21(10-15)28-13-26-19)16(11-24-22)7-14-3-5-18-20(9-14)27-12-25-18/h3-6,9-10,16-17,22H,2,7-8,11-13H2,1H3</moldb-inchi> <moldb-inchikey>DPOGOONVHHNDDP-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">384.4224</moldb-average-mass> <moldb-mono-mass type="decimal">384.1572885</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <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>CHEM033976</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac nil="true"/> <moldb-polar-surface-area>55.38000000000001</moldb-polar-surface-area> <moldb-refractivity>101.0074</moldb-refractivity> <moldb-polarizability>40.34514124052074</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>6</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-3.8776703520077684</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>3.14</moldb-alogps-logp> <moldb-alogps-logs>-5.00</moldb-alogps-logs> <moldb-alogps-solubility>3.83e-03 g/l</moldb-alogps-solubility> </compound>