2,2'-[(2,2',5,5'-tetrachloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2,4-dimethylphenyl)-3-oxobutyramide] (CED0159261)

Record Information
Version1.0
Creation Date2016-06-03 12:09:54 UTC
Update Date2026-08-22 11:52:21 UTC
Accession NumberCHEM044392
Identification
Common Name2,2'-[(2,2',5,5'-tetrachloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2,4-dimethylphenyl)-3-oxobutyramide]
ClassSmall Molecule
Description
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.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
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}butanimidateGenerator
Chemical FormulaC36H32Cl4N6O4
Average Molecular Mass754.490 g/mol
Monoisotopic Mass752.124 g/mol
CAS Registry Number22094-93-5
IUPAC NameN-(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
Traditional NameN-(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
SMILESCC(=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 IdentifierInChI=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)
InChI KeyGPWXTTPSHZOIKO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzidines. These are organic compounds containing the benzidine skeleton, made up of a biphenyl ring system substituted at the 4- and 4'-positions with a unsubstituted amine group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBenzidines
Alternative Parents
Substituents
  • Polychlorinated biphenyl
  • Benzidine
  • Chlorinated biphenyl
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Anilide
  • 1,4-dichlorobenzene
  • N-arylamide
  • M-xylene
  • Xylene
  • Halobenzene
  • Chlorobenzene
  • Aryl halide
  • 1,3-dicarbonyl compound
  • Aryl chloride
  • Fatty acyl
  • Fatty amide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Ketone
  • Azo compound
  • Organic 1,3-dipolar compound
  • Carboxylic acid derivative
  • Propargyl-type 1,3-dipolar organic compound
  • Organooxygen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00043 g/LALOGPS
logP7.46ALOGPS
logP11.59ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)-0.089ChemAxon
pKa (Strongest Basic)2.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area148.76 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity204.93 m³·mol⁻¹ChemAxon
Polarizability77.48 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0uk9-0820010900-69109360eb59079c8421Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0900000000-6ed22579c52e2e28177eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-3900000000-6f8ae432c8689efc5176Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0gc0-0191162500-205b783e5a0ec5a27e48Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0w90-0460395500-d52ec765b496b651c2c2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01b9-3932100000-4a5702eafa5f65c7a9daNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
4150.0Log mg/kg[2300:7400]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Hepatocyte nuclear factor 4-gamma structureClick to view 3D structureHepatocyte nuclear factor 4-gammaQ14541HumansPredicted (SEA)8.56341
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)1259.68
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)2685.8
Uracil-DNA glycosylase structureClick to view 3D structureUracil-DNA glycosylaseP20536Vaccinia virus (strain Copenhagen) (VACV)Predicted (SEA)19.3845
Click to view 3D structureSentrin-specific protease 6Q9GZR1HumansPredicted (SEA)1207.68
Luciferin 4-monooxygenase structureClick to view 3D structureLuciferin 4-monooxygenaseP08659Photinus pyralisPredicted (SEA)2462.06
Short transient receptor potential channel 4 structureClick to view 3D structureShort transient receptor potential channel 4Q9QUQ5Mus musculusPredicted (SEA)3195.87
Apoptotic protease-activating factor 1 structureClick to view 3D structureApoptotic protease-activating factor 1O14727HumansPredicted (SEA)1630.86
Transcription factor Dp-2 structureClick to view 3D structureTranscription factor Dp-2Q14188HumansPredicted (SEA)239.075
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)3112.57
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)3894.41
Sentrin-specific protease 7 structureClick to view 3D structureSentrin-specific protease 7Q9BQF6HumansPredicted (SEA)2518.42
Click to view 3D structureProline--tRNA ligase, cytoplasmicP78600Candida albicansPredicted (SEA)152.04
Tyrosyl-DNA phosphodiesterase 2 structureClick to view 3D structureTyrosyl-DNA phosphodiesterase 2O95551HumansPredicted (SEA)739.023
Phospholipase A2 structureClick to view 3D structurePhospholipase A2P04054HumansPredicted (SEA)1337.37
Cyclin-dependent kinase 5 structureClick to view 3D structureCyclin-dependent kinase 5Q00535HumansPredicted (SEA)6583.4
Heat shock protein HSP 90-alpha structureClick to view 3D structureHeat shock protein HSP 90-alphaP07900HumansPredicted (SEA)2426.72
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)7396.92
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)3238.14
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)4141.66
Mitochondrial import inner membrane translocase subunit TIM10 structureClick to view 3D structureMitochondrial import inner membrane translocase subunit TIM10P87108Saccharomyces cerevisiae S288cPredicted (SEA)2102.32
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)7119.0
Sphingosine 1-phosphate receptor 4 structureClick to view 3D structureSphingosine 1-phosphate receptor 4O95977HumansPredicted (SEA)3209.96
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)7181.75
Sentrin-specific protease 8 structureClick to view 3D structureSentrin-specific protease 8Q96LD8HumansPredicted (SEA)2579.53
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0260301
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID21172832
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References