13514 <common-name>Butanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2-methoxyphenyl)-3-oxo-</common-name> <description nil="true"/> <cas>4531-49-1</cas> <pubchem-id>91539</pubchem-id> <chemical-formula>C34H30Cl2N6O6</chemical-formula> <weight>689.5</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">2016-05-19T03:55:00Z</created-at> <updated-at type="dateTime">2026-04-17T17:15:07Z</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=CC=C1N=C(O)C(N=NC1=C(Cl)C=C(C=C1)C1=CC(Cl)=C(C=C1)N=NC(C(C)=O)C(O)=NC1=CC=CC=C1OC)C(C)=O</moldb-smiles> <moldb-formula>C34H30Cl2N6O6</moldb-formula> <moldb-inchi>InChI=1S/C34H30Cl2N6O6/c1-19(43)31(33(45)37-27-9-5-7-11-29(27)47-3)41-39-25-15-13-21(17-23(25)35)22-14-16-26(24(36)18-22)40-42-32(20(2)44)34(46)38-28-10-6-8-12-30(28)48-4/h5-18,31-32H,1-4H3,(H,37,45)(H,38,46)</moldb-inchi> <moldb-inchikey>VTGOEJALMFECDQ-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">689.55</moldb-average-mass> <moldb-mono-mass type="decimal">688.1603881</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>82656</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>CHEM012409</chemdb-id> <dsstox-id>DTXSID60863411</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00006100</stoff-ident-id> <susdat-id>NS00009557</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>167.21999999999994</moldb-polar-surface-area> <moldb-refractivity>188.08100000000005</moldb-refractivity> <moldb-polarizability>70.4901357736373</moldb-polarizability> <moldb-rotatable-bond-count>13</moldb-rotatable-bond-count> <moldb-acceptor-count>12</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>1.4406151973920336</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-0.5011138969824865</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>6.34</moldb-alogps-logp> <moldb-alogps-logs>-5.71</moldb-alogps-logs> <moldb-alogps-solubility>1.33e-03 g/l</moldb-alogps-solubility> </compound>