2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(4-ethoxyphenyl)-3-oxobutyramide] (CED0169548)

Record Information
Version1.0
Creation Date2016-06-03 12:13:00 UTC
Update Date2026-08-22 11:52:40 UTC
SynCED IDCED0169548
Secondary Accession Numbers
  • CHEM044414
Identification
Common Name2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(4-ethoxyphenyl)-3-oxobutyramide]
ClassSmall Molecule
Description
2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(4-ethoxyphenyl)-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 717.60 g/mol, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(4-ethoxyphenyl)-3-oxobutyramide] is a heavy molecule. It has the chemical formula C36H34Cl2N6O6. This compound is found in or released from 19 recorded sources. Within aquatic systems and sediments, it is present in seawater, freshwater, surface water, and groundwater. It is also identified in drinking water and water supply sources, including bottled water, tap water, desalinated water, and drinking water. In the sectors of wastewater, sanitation, and biosolids, the compound is found in unspecified wastewater, industrial wastewater, mine wastewater, and wastewater treatment effluent. Further sources include agriculture and land management via irrigation water, and marine, shipping, and aquaculture through bilge water and ballast water. Additionally, the compound is associated with appliances, HVAC, and refrigerants, specifically water heaters and water coolers, as well as two other sectors. Recorded exposure routes for this substance include oral, inhalation, and touch.
Contaminant Type
  • PMT
Chemical Structure
SynonymsNot Available
Chemical FormulaC36H34Cl2N6O6
Average Molecular Mass717.600 g/mol
Monoisotopic Mass716.192 g/mol
CAS Registry Number31775-20-9
IUPAC Name2-{2-[3,3'-dichloro-4'-(2-{1-[(4-ethoxyphenyl)carbamoyl]-2-oxopropyl}diazen-1-yl)-[1,1'-biphenyl]-4-yl]diazen-1-yl}-N-(4-ethoxyphenyl)-3-oxobutanamide
Traditional Name2-{2-[3,3'-dichloro-4'-(2-{1-[(4-ethoxyphenyl)carbamoyl]-2-oxopropyl}diazen-1-yl)-[1,1'-biphenyl]-4-yl]diazen-1-yl}-N-(4-ethoxyphenyl)-3-oxobutanamide
SMILESCCOC1=CC=C(NC(=O)C(N=NC2=C(Cl)C=C(C=C2)C2=CC(Cl)=C(C=C2)N=NC(C(C)=O)C(=O)NC2=CC=C(OCC)C=C2)C(C)=O)C=C1
InChI IdentifierInChI=1S/C36H34Cl2N6O6/c1-5-49-27-13-9-25(10-14-27)39-35(47)33(21(3)45)43-41-31-17-7-23(19-29(31)37)24-8-18-32(30(38)20-24)42-44-34(22(4)46)36(48)40-26-11-15-28(16-12-26)50-6-2/h7-20,33-34H,5-6H2,1-4H3,(H,39,47)(H,40,48)
InChI KeyLNBRYDZEIVHGHO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3,3'-disubstituted benzidines. These are organic compounds containing a benzidine skeleton, which is substituted only at the 3- and 3'-positions.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct Parent3,3'-disubstituted benzidines
Alternative Parents
Substituents
  • 3,3'-disubstituted benzidine
  • Polychlorinated biphenyl
  • Chlorinated biphenyl
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Anilide
  • Phenoxy compound
  • Phenol ether
  • N-arylamide
  • Alkyl aryl ether
  • Halobenzene
  • Chlorobenzene
  • Aryl chloride
  • Fatty amide
  • Aryl halide
  • Fatty acyl
  • 1,3-dicarbonyl compound
  • Azo compound
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Ketone
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboxylic acid derivative
  • Ether
  • Organooxygen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • 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 Solubility0.00056 g/LALOGPS
logP7.22ALOGPS
logP8.33ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)12.83ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area160.24 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity196.07 m³·mol⁻¹ChemAxon
Polarizability76.7 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01b9-0350346900-d3352a1f1bfe7cc4d3a6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00dr-1930253100-5d70dd2fa23836727c38Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-5954311000-94fad360a4fc87cff5c9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00m0-0091510300-4288dfa189f019849f3fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-1443194100-88db831136f628b7d6ddNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4s-2590300000-fa8ceb07aaf7ff117a7cNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2282.0 Log mg/kg [1300:4100]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000003Irrigation water?Irrigation water can serve as a vector for synthetic chemical contamination due to its potential exposure to agricultural inputs such as fertilizers, pesticides, and herbicides.Agriculture & land managementNot Available
CEDs000027Water Coolers?Water coolers can be a source of synthetic chemical contamination due to various materials used in their construction and operation.Appliances, HVAC & refrigerantsNot Available
CEDs000043Water heaters?Water heaters can be a source of synthetic chemical contamination primarily through the materials and coatings used in their construction.Appliances, HVAC & refrigerantsNot Available
CEDs000050Groundwater?Groundwater serves as a vital resource for drinking water and agricultural irrigation but is increasingly susceptible to contamination from synthetic chemicals.Aquatic systems & sedimentsNot Available
CEDs000051Surface water?Surface water can serve as a significant vector for the introduction of synthetic chemical contaminants into aquatic ecosystems.Aquatic systems & sedimentsNot Available
CEDs000052Seawater?Seawater can serve as a significant reservoir for synthetic chemical contamination due to various industrial activities, including shipping, oil drilling, and coastal manufacturing.Aquatic systems & sedimentsNot Available
CEDs000053Freshwater?Freshwater bodies, including rivers, lakes, and reservoirs, can serve as significant sources of synthetic chemical contamination due to various anthropogenic activities.Aquatic systems & sedimentsNot Available
CEDs000070Stormwater runoff?Stormwater runoff refers to the flow of rainwater or melted snow that does not soak into the ground and instead collects pollutants as it travels over impervious surfaces such as roads and parking lots.Automotive & urban infrastructureNot Available
CEDs000088Waterproofing sprays?Waterproofing sprays are synthetic chemical formulations designed to create a protective barrier against moisture on various surfaces, including fabrics, wood, and masonry.Building & ConstructionNot Available
CEDs000115Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.Drinking water & water supplyNot Available
CEDs000116Tap water?Tap water can be a potential source of synthetic chemical contamination due to various industrial processes and agricultural runoff.Drinking water & water supplyNot Available
CEDs000117Bottled water?Bottled water, while perceived as a safe and convenient alternative to tap water, can be a source of synthetic chemical contamination.Drinking water & water supplyNot Available
CEDs000118Desalinated water?Desalinated water, produced through processes such as reverse osmosis or distillation, is increasingly utilized to meet freshwater demands in various regions.Drinking water & water supplyNot Available
CEDs000181Ballast water?Ballast water, taken on by ships to maintain stability and balance, often contains a diverse array of microorganisms, including bacteria, viruses, and plankton.Marine, shipping & aquacultureNot Available
CEDs000182Bilge water?Bilge water is a byproduct generated from the accumulation of water in the lowest part of a ship's hull, which may include a mixture of seawater, oil, fuel residues, and various contaminants.Marine, shipping & aquacultureNot Available
CEDs000468Industrial wastewater?Industrial wastewater is a byproduct generated during various manufacturing and processing activities, which often contains a complex mixture of organic and inorganic synthetic chemicals.Wastewater, sanitation & biosolidsNot Available
CEDs000470Wastewater treatment effluent?Wastewater treatment effluent is the liquid byproduct discharged from the treatment processes designed to remove contaminants from wastewater.Wastewater, sanitation & biosolidsNot Available
CEDs000475Mine wastewater?Mine wastewater refers to the liquid waste generated during the extraction and processing of minerals.Wastewater, sanitation & biosolidsNot Available
CEDs000477Wastewater, unspecified?Wastewater refers to water that has been adversely affected in quality by anthropogenic influence, typically through domestic, industrial, or agricultural activities.Wastewater, sanitation & biosolidsNot Available
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Potassium voltage-gated channel subfamily B member 1 structureClick to view 3D structurePotassium voltage-gated channel subfamily B member 1Q14721HumansPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.295 Low confidence
Statistical Significance
0.0012
Supporting Reference Compounds
4
E-value
9.03051
Major prion protein structureClick to view 3D structureMajor prion proteinP23907Ovis ariesPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.359
Statistical Significance
0.0028
Supporting Reference Compounds
2
E-value
21.8756
Click to view 3D structureHydrolase, alpha/beta hydrolase fold familyO69638Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.279 Low confidence
Statistical Significance
9.90e-04
Supporting Reference Compounds
1
E-value
7.70707
Click to view 3D structureSTE20/SPS1-related proline-alanine-rich protein kinaseO88506Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.275 Low confidence
Statistical Significance
0.0041
Supporting Reference Compounds
1
E-value
31.8403
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.314
Statistical Significance
0.0252
Supporting Reference Compounds
205
E-value
195.869
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)
Prediction Confidence Score
0.27
Applicability Domain
0.302
Statistical Significance
0.0454
Supporting Reference Compounds
200
E-value
353.435
Click to view 3D structureBeta-glucuronidaseP12265Mus musculusPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.268 Low confidence
Statistical Significance
2.30e-04
Supporting Reference Compounds
1
E-value
1.79053
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.293 Low confidence
Statistical Significance
0.3011
Supporting Reference Compounds
1660
E-value
2344.43
Cyclin-dependent kinase 2 structureClick to view 3D structureCyclin-dependent kinase 2P24941HumansPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.293 Low confidence
Statistical Significance
0.2538
Supporting Reference Compounds
1029
E-value
1975.74
Mast/stem cell growth factor receptor Kit structureClick to view 3D structureMast/stem cell growth factor receptor KitP10721HumansPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.293 Low confidence
Statistical Significance
0.2421
Supporting Reference Compounds
905
E-value
1884.42
Proto-oncogene tyrosine-protein kinase Src structureClick to view 3D structureProto-oncogene tyrosine-protein kinase SrcP12931HumansPredicted (SEA)
Prediction Confidence Score
0.264
Applicability Domain
0.293 Low confidence
Statistical Significance
0.2665
Supporting Reference Compounds
1158
E-value
2074.84
Rho-associated protein kinase 1 structureClick to view 3D structureRho-associated protein kinase 1Q13464HumansPredicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.293 Low confidence
Statistical Significance
0.2456
Supporting Reference Compounds
834
E-value
1911.67
Receptor-type tyrosine-protein kinase FLT3 structureClick to view 3D structureReceptor-type tyrosine-protein kinase FLT3P36888HumansPredicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.284 Low confidence
Statistical Significance
0.3028
Supporting Reference Compounds
1274
E-value
2357.66
High affinity nerve growth factor receptor structureClick to view 3D structureHigh affinity nerve growth factor receptorP04629HumansPredicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.293 Low confidence
Statistical Significance
0.2626
Supporting Reference Compounds
869
E-value
2044.4
Fibroblast growth factor receptor 1 structureClick to view 3D structureFibroblast growth factor receptor 1P11362HumansPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.293 Low confidence
Statistical Significance
0.2691
Supporting Reference Compounds
1010
E-value
2094.84
Rho-associated protein kinase 2 structureClick to view 3D structureRho-associated protein kinase 2O75116HumansPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.293 Low confidence
Statistical Significance
0.2488
Supporting Reference Compounds
811
E-value
1936.66
Hepatocyte growth factor receptor structureClick to view 3D structureHepatocyte growth factor receptorP08581HumansPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.293 Low confidence
Statistical Significance
0.2643
Supporting Reference Compounds
934
E-value
2057.55
RAC-alpha serine/threonine-protein kinase structureClick to view 3D structureRAC-alpha serine/threonine-protein kinaseP31749HumansPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.293 Low confidence
Statistical Significance
0.2397
Supporting Reference Compounds
797
E-value
1866.36
Tyrosine-protein kinase ABL1 structureClick to view 3D structureTyrosine-protein kinase ABL1P00519HumansPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.293 Low confidence
Statistical Significance
0.2698
Supporting Reference Compounds
927
E-value
2100.76
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.286 Low confidence
Statistical Significance
0.0444
Supporting Reference Compounds
166
E-value
345.417
Macrophage colony-stimulating factor 1 receptor structureClick to view 3D structureMacrophage colony-stimulating factor 1 receptorP07333HumansPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.293 Low confidence
Statistical Significance
0.2635
Supporting Reference Compounds
833
E-value
2051.4
Tyrosine-protein kinase receptor UFO structureClick to view 3D structureTyrosine-protein kinase receptor UFOP30530HumansPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.293 Low confidence
Statistical Significance
0.1718
Supporting Reference Compounds
475
E-value
1337.29
Dual specificity tyrosine-phosphorylation-regulated kinase 1A structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1AQ13627HumansPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.293 Low confidence
Statistical Significance
0.2738
Supporting Reference Compounds
906
E-value
2131.43
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.259
Applicability Domain
0.27 Low confidence
Statistical Significance
0.4649
Supporting Reference Compounds
1538
E-value
3619.52
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.259
Applicability Domain
0.295 Low confidence
Statistical Significance
0.4503
Supporting Reference Compounds
1498
E-value
3505.39
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
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 IDNot Available
ChEBI IDNot Available
PubChem Compound ID169360
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available