13909 <common-name>Benzamide, 3,3'-[(2-chloro-5-methyl-1,4-phenylene)bis[imino(1-acetyl-2-oxo-2,1-ethanediyl)azo]]bis[4-chloro-N-(3-chloro-2-methylphenyl)-</common-name> <description>Benzamide, 3,3'-[(2-chloro-5-methyl-1,4-phenylene)bis[imino(1-acetyl-2-oxo-2,1-ethanediyl)azo]]bis[4-chloro-N-(3-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 937.05 g/mol, Benzamide, 3,3'-[(2-chloro-5-methyl-1,4-phenylene)bis[imino(1-acetyl-2-oxo-2,1-ethanediyl)azo]]bis[4-chloro-N-(3-chloro-2-methylphenyl)- is a heavy molecule. It has the chemical formula C43H35Cl5N8O6. This compound is used as an industrial pigment. It has been identified in one recorded source, specifically drinking water. The recorded exposure route for this substance is oral.</description> <cas>5580-57-4</cas> <pubchem-id>110674</pubchem-id> <chemical-formula>C43H35Cl5N8O6</chemical-formula> <weight>937.0</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">2016-05-19T04:02:08Z</created-at> <updated-at type="dateTime">2026-08-22T14:30:34Z</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=CC=CC(Cl)=C1C)C(=O)NC1=CC(Cl)=C(NC(=O)C(N=NC2=C(Cl)C=CC(=C2)C(O)=NC2=CC=CC(Cl)=C2C)C(C)=O)C=C1C</moldb-smiles> <moldb-formula>C43H35Cl5N8O6</moldb-formula> <moldb-inchi>InChI=1S/C43H35Cl5N8O6/c1-20-16-35(52-43(62)39(24(5)58)56-54-37-18-26(13-15-30(37)47)41(60)50-33-11-7-9-28(45)22(33)3)31(48)19-34(20)51-42(61)38(23(4)57)55-53-36-17-25(12-14-29(36)46)40(59)49-32-10-6-8-27(44)21(32)2/h6-19,38-39H,1-5H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)</moldb-inchi> <moldb-inchikey>PFTIMORLWNOYIQ-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">937.05</moldb-average-mass> <moldb-mono-mass type="decimal">934.1122194</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>11.1</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>99337</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>CHEM012804</chemdb-id> <dsstox-id>DTXSID40863570</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00008070</stoff-ident-id> <susdat-id>NS00007048</susdat-id> <iupac>4-chloro-3-[[1-[5-chloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(3-chloro-2-methylphenyl)benzamide</iupac> <moldb-polar-surface-area>206.95999999999995</moldb-polar-surface-area> <moldb-refractivity>250.62340000000003</moldb-refractivity> <moldb-polarizability>94.1663228339129</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>4.03786567308711</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>1.156819303328343</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>7.73</moldb-alogps-logp> <moldb-alogps-logs>-6.20</moldb-alogps-logs> <moldb-alogps-solubility>5.90e-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>CED0111490</sync-id> <structure-inchikey>PFTIMORLWNOYIQ-UHFFFAOYSA-N</structure-inchikey> 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