13742 <common-name>Benzamide, 3,3'-[(2,5-dimethyl-1,4-phenylene)bis[imino(1-acetyl-2-oxo-2,1-ethanediyl)azo]]bis[4-chloro-N-(5-chloro-2-methylphenyl)-</common-name> <description>Benzamide, 3,3'-[(2,5-dimethyl-1,4-phenylene)bis[imino(1-acetyl-2-oxo-2,1-ethanediyl)azo]]bis[4-chloro-N-(5-chloro-2-methylphenyl)- belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 916.64 g/mol, Benzamide, 3,3'-[(2,5-dimethyl-1,4-phenylene)bis[imino(1-acetyl-2-oxo-2,1-ethanediyl)azo]]bis[4-chloro-N-(5-chloro-2-methylphenyl)- is a heavy molecule. It has the chemical formula C44H38Cl4N8O6. This compound is used as an industrial pigment. It has been recorded in drinking water and water supply sources, with oral exposure being the recorded route of exposure.</description> <cas>5280-80-8</cas> <pubchem-id>110639</pubchem-id> <chemical-formula>C44H38Cl4N8O6</chemical-formula> <weight>916.6</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">2016-05-19T03:59:05Z</created-at> <updated-at type="dateTime">2026-08-22T14:41:58Z</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>CC(=O)C(N=NC1=C(Cl)C=CC(=C1)C(O)=NC1=C(C)C=CC(Cl)=C1)C(=O)NC1=CC(C)=C(NC(=O)C(N=NC2=C(Cl)C=CC(=C2)C(O)=NC2=C(C)C=CC(Cl)=C2)C(C)=O)C=C1C</moldb-smiles> <moldb-formula>C44H38Cl4N8O6</moldb-formula> <moldb-inchi>InChI=1S/C44H38Cl4N8O6/c1-21-7-11-29(45)19-35(21)49-41(59)27-9-13-31(47)37(17-27)53-55-39(25(5)57)43(61)51-33-15-24(4)34(16-23(33)3)52-44(62)40(26(6)58)56-54-38-18-28(10-14-32(38)48)42(60)50-36-20-30(46)12-8-22(36)2/h7-20,39-40H,1-6H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)</moldb-inchi> <moldb-inchikey>MLIPLRICHBJSFY-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">916.64</moldb-average-mass> <moldb-mono-mass type="decimal">914.1668418</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>10.8</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>99305</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>CHEM012637</chemdb-id> <dsstox-id>DTXSID6052166</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00008055</stoff-ident-id> <susdat-id>NS00006230</susdat-id> <iupac>4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[(5-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(5-chloro-2-methylphenyl)benzamide</iupac> <moldb-polar-surface-area>206.95999999999995</moldb-polar-surface-area> <moldb-refractivity>250.85980000000004</moldb-refractivity> <moldb-polarizability>94.51397209703521</moldb-polarizability> <moldb-rotatable-bond-count>14</moldb-rotatable-bond-count> <moldb-acceptor-count>12</moldb-acceptor-count> <moldb-donor-count>4</moldb-donor-count> <moldb-pka-strongest-acidic>4.047281630943436</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>1.0770311215820827</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>7.48</moldb-alogps-logp> <moldb-alogps-logs>-6.08</moldb-alogps-logs> <moldb-alogps-solubility>7.61e-04 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organic acids and derivatives</superklass> <klass>Carboxylic acids and derivatives</klass> <subklass>Amino acids, peptides, and analogues</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0153805</sync-id> <structure-inchikey>MLIPLRICHBJSFY-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40002000000000000000000000000000024002000400000000000080000000000004000000000000080000000002000024001000000000000000000000000000000000000000400400000000000000000020002000000000000004000000000000000000010080040000080000100000000000001000000000000000000000400020000040000000000000000000000080000000000000000080000000000000000000002000000000000000084100000800000020000000000000000000000000000000000004000004000140008000000010104200002000000200000000000000008000000000040040800000004400000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAA+AAAAQgAAAIABBgBgAAAAAQMGACgAAAAD BAgAKAAAAAMCBgBgAAAAAwEHACgAAAADAwcAKAAAAAMDBkAoAAAAAwQGQCgA AAADBBEAIAAAAAEGQGgAAAADAwEGQGgAAAADAwEGQCgAAAADBAZAaAAAAAMD AQYAKAAAAAMECABoAAAAAwEBBwAoAAAAAwMGQCgAAAADBAZAKAAAAAMEBgBg AAAAAQMGQGgAAAADAwEGQGgAAAADAwEGQCgAAAADBBEAIAAAAAEGQGgAAAAD AwEGACgAAAADBAgAKAAAAAMCBwBoAAAAAwIBBkAoAAAAAwQGQGgAAAADAwEG QCgAAAADBAYAYAAAAAEDBkAoAAAAAwQHAGgAAAADAgEGACgAAAADBAgAKAAA AAMCBgBgAAAAAwEHACgAAAADAwcAKAAAAAMDBkAoAAAAAwQGQCgAAAADBBEA IAAAAAEGQGgAAAADAwEGQGgAAAADAwEGQCgAAAADBAZAaAAAAAMDAQYAKAAA AAMECABoAAAAAwEBBwAoAAAAAwMGQCgAAAADBAZAKAAAAAMEBgBgAAAAAQMG QGgAAAADAwEGQGgAAAADAwEGQCgAAAADBBEAIAAAAAEGQGgAAAADAwEGACgA AAADBAYAYAAAAAEDCAAoAAAAAwIGQGgAAAADAwEGQCgAAAADBAYAYAAAAAED CwABAAECCAIBAwADBAAEBSgCBQYgBgdoDAcIAAcJaAwJCmgMCgtoDAsMaAwL DSANDiANDygCDxAgEBFoDBESABETaAwTFGgMFBVoDBUWABUXaAwDGAAYGSgC GBogGhsgGxxoDBwdaAwdHgAdH2gMHyAgICEgISIoAiEjACMkACQlKAIlJiAm J2gMJygAJyloDCkqaAwqK2gMKyxoDCstIC0uIC0vKAIvMCAwMWgMMTIAMTNo DDM0aAw0NWgMNTYANTdoDCM4ADg5ADg6CAIfO2gMOzxoDDw9AAwGaAwXEGgM PBtoDCwmaAw3MGgMQgUAAAAGBwkKCwwGBhETFBUXEAYcHR87PBsGJykqKywm BjEzNDU3MBcEAAAAAAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:05:12Z</structure-indexed-at> </compound>