45519 <common-name>2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(4-ethoxyphenyl)-3-oxobutyramide]</common-name> <description nil="true"/> <cas>31775-20-9</cas> <pubchem-id>169360</pubchem-id> <chemical-formula>C36H34Cl2N6O6</chemical-formula> <weight>717.6</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">2016-06-03T12:13:00Z</created-at> <updated-at type="dateTime">2026-04-17T16:47:55Z</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>CCOC1=CC=C(NC(=O)C(N=NC2=C(Cl)C=C(C=C2)C2=CC(Cl)=C(C=C2)N=NC(C(C)=O)C(=O)NC2=CC=C(OCC)C=C2)C(C)=O)C=C1</moldb-smiles> <moldb-formula>C36H34Cl2N6O6</moldb-formula> <moldb-inchi>InChI=1S/C36H34Cl2N6O6/c1-5-49-27-13-9-25(10-14-27)39-35(47)33(21(3)45)43-41-31-17-7-23(19-29(31)37)24-8-18-32(30(38)20-24)42-44-34(22(4)46)36(48)40-26-11-15-28(16-12-26)50-6-2/h7-20,33-34H,5-6H2,1-4H3,(H,39,47)(H,40,48)</moldb-inchi> <moldb-inchikey>LNBRYDZEIVHGHO-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">717.6</moldb-average-mass> <moldb-mono-mass type="decimal">716.1916882</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>148117</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>CHEM044414</chemdb-id> <dsstox-id>DTXSID40885515</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00006310</stoff-ident-id> <susdat-id>NS00004765</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>160.23999999999995</moldb-polar-surface-area> <moldb-refractivity>196.06800000000004</moldb-refractivity> <moldb-polarizability>76.70255442009508</moldb-polarizability> <moldb-rotatable-bond-count>15</moldb-rotatable-bond-count> <moldb-acceptor-count>10</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>12.828337310369225</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-1.6379379985381632</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>7.22</moldb-alogps-logp> <moldb-alogps-logs>-6.11</moldb-alogps-logs> <moldb-alogps-solubility>5.60e-04 g/l</moldb-alogps-solubility> </compound>