1.0 2016-06-03 12:09:54 UTC 2026-08-22 11:52:21 UTC 2,2'-[(2,2',5,5'-tetrachloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2,4-dimethylphenyl)-3-oxobutyramide] SmallMolecule 2,2'-[(2,2',5,5'-tetrachloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2,4-dimethylphenyl)-3-oxobutyramide]] belongs to the biphenyls and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 754.49 g/mol, 2,2'-[(2,2',5,5'-tetrachloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2,4-dimethylphenyl)-3-oxobutyramide] is a heavy molecule. This compound, which has the formula C36H32Cl4N6O4, is utilized as an industrial pigment. The substance has been identified in 19 recorded sources across several sectors. In the category of drinking water and water supply, it is found in tap water, bottled water, desalinated water, and drinking water. It is present in aquatic systems and sediments, including freshwater, seawater, surface water, and groundwater. Within wastewater, sanitation, and biosolids, it occurs in wastewater, industrial wastewater, mine wastewater, and wastewater treatment effluent. Additionally, it is found in agriculture and land management via irrigation water, and in marine, shipping, and aquaculture sectors through bilge water and ballast water. It has also been detected in appliances, HVAC, and refrigerants, specifically in water heaters and water coolers. Recorded routes of exposure for this compound include oral, inhalation, and touch. PMT C36H32Cl4N6O4 754.49 752.1239143 N-(2,4-dimethylphenyl)-3-oxo-2-{2-[2,2',5,5'-tetrachloro-4'-(2-{1-[(2,4-dimethylphenyl)-C-hydroxycarbonimidoyl]-2-oxopropyl}diazen-1-yl)-[1,1'-biphenyl]-4-yl]diazen-1-yl}butanimidic acid N-(2,4-dimethylphenyl)-3-oxo-2-{2-[2,2',5,5'-tetrachloro-4'-(2-{1-[(2,4-dimethylphenyl)-C-hydroxycarbonimidoyl]-2-oxopropyl}diazen-1-yl)-[1,1'-biphenyl]-4-yl]diazen-1-yl}butanimidic acid 22094-93-5 CC(=O)C(N=NC1=C(Cl)C=C(C(Cl)=C1)C1=CC(Cl)=C(C=C1Cl)N=NC(C(C)=O)C(O)=NC1=C(C)C=C(C)C=C1)C(O)=NC1=C(C)C=C(C)C=C1 InChI=1S/C36H32Cl4N6O4/c1-17-7-9-29(19(3)11-17)41-35(49)33(21(5)47)45-43-31-15-25(37)23(13-27(31)39)24-14-28(40)32(16-26(24)38)44-46-34(22(6)48)36(50)42-30-10-8-18(2)12-20(30)4/h7-16,33-34H,1-6H3,(H,41,49)(H,42,50) GPWXTTPSHZOIKO-UHFFFAOYSA-N Organic compounds Benzenoids Benzene and substituted derivatives Biphenyls and derivatives Benzidines 1,3-dicarbonyl compounds Alpha amino acid amides Anilides Aryl chlorides Azo compounds Dichlorobenzenes Fatty amides Hydrocarbon derivatives Ketones N-arylamides Organic oxides Organochlorides Organopnictogen compounds Polychlorinated biphenyls Propargyl-type 1,3-dipolar organic compounds Secondary carboxylic acid amides m-Xylenes 1,3-dicarbonyl compound 1,4-dichlorobenzene Alpha-amino acid amide Alpha-amino acid or derivatives Anilide Aromatic homomonocyclic compound Aryl chloride Aryl halide Azo compound Benzidine Carbonyl group Carboxamide group Carboxylic acid derivative Chlorinated biphenyl Chlorobenzene Fatty acyl Fatty amide Halobenzene Hydrocarbon derivative Ketone M-xylene N-arylamide Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organochloride Organohalogen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Polychlorinated biphenyl Propargyl-type 1,3-dipolar organic compound Secondary carboxylic acid amide Xylene Aromatic homomonocyclic compounds Detected and Not Quantified logp 10.8 logp 7.46 ALOGPS logs -6.25 ALOGPS solubility 4.26e-04 g/l ALOGPS logp 11.59 ChemAxon pka_strongest_acidic -0.089 ChemAxon pka_strongest_basic 2.45 ChemAxon iupac N-(2,4-dimethylphenyl)-3-oxo-2-{2-[2,2',5,5'-tetrachloro-4'-(2-{1-[(2,4-dimethylphenyl)-C-hydroxycarbonimidoyl]-2-oxopropyl}diazen-1-yl)-[1,1'-biphenyl]-4-yl]diazen-1-yl}butanimidic acid ChemAxon average_mass 754.49 ChemAxon mono_mass 752.1239143 ChemAxon smiles CC(=O)C(N=NC1=C(Cl)C=C(C(Cl)=C1)C1=CC(Cl)=C(C=C1Cl)N=NC(C(C)=O)C(O)=NC1=C(C)C=C(C)C=C1)C(O)=NC1=C(C)C=C(C)C=C1 ChemAxon formula C36H32Cl4N6O4 ChemAxon inchi InChI=1S/C36H32Cl4N6O4/c1-17-7-9-29(19(3)11-17)41-35(49)33(21(5)47)45-43-31-15-25(37)23(13-27(31)39)24-14-28(40)32(16-26(24)38)44-46-34(22(6)48)36(50)42-30-10-8-18(2)12-20(30)4/h7-16,33-34H,1-6H3,(H,41,49)(H,42,50) ChemAxon inchikey GPWXTTPSHZOIKO-UHFFFAOYSA-N ChemAxon polar_surface_area 148.76 ChemAxon refractivity 204.93 ChemAxon polarizability 77.48 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 10 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f727831d7a0> 89597 80866