Butanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2,4-dimethylphenyl)-3-oxo- (CED0103525)

Record Information
Version1.0
Creation Date2016-05-19 03:57:31 UTC
Update Date2026-08-22 11:52:33 UTC
Accession NumberCHEM012531
Identification
Common NameButanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2,4-dimethylphenyl)-3-oxo-
ClassSmall Molecule
Description
Butanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2,4-dimethylphenyl)-3-oxo- belongs to the biphenyls and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 685.61 g/mol, Butanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2,4-dimethylphenyl)-3-oxo- is a heavy molecule. This compound, which has the chemical formula C36H34Cl2N6O4, is used industrially as a pigment and a dye. The substance has been identified in 26 recorded sources across multiple sectors. Within building and construction, it is found in stairs and ramps, fencing, waterproofing sprays, and sunshades awnings or outside screens. It is detected in drinking water and water supply sources, including tap water, bottled water, desalinated water, and drinking water. In aquatic systems and sediments, the compound is present in freshwater, seawater, surface water, and groundwater. It is also found in wastewater, sanitation, and biosolids, specifically in wastewater, unspecified, mine wastewater, industrial wastewater, and wastewater treatment effluent. Additionally, it is recorded in electrical and electronic equipment such as thin magnetic films, magnets, and antennas, as well as in appliances, HVAC, and refrigerants including water heaters and water coolers, among three other sectors. Recorded exposure routes for this compound include oral, inhalation, and touch.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
2-{2-[3,3'-dichloro-4'-(2-{1-[(2,4-dimethylphenyl)-C-hydroxycarbonimidoyl]-2-oxopropyl}diazen-1-yl)-[1,1'-biphenyl]-4-yl]diazen-1-yl}-N-(2,4-dimethylphenyl)-3-oxobutanimidateGenerator
C.I. pigment yellow 13MeSH
2,2'-(3,3'-Dichloro-4,4'- biphenylylene)bis(azo)bis(2',4'-acetoacetoxylidide)MeSH
Chemical FormulaC36H34Cl2N6O4
Average Molecular Mass685.610 g/mol
Monoisotopic Mass684.202 g/mol
CAS Registry Number5102-83-0
IUPAC Name2-{2-[3,3'-dichloro-4'-(2-{1-[(2,4-dimethylphenyl)-C-hydroxycarbonimidoyl]-2-oxopropyl}diazen-1-yl)-[1,1'-biphenyl]-4-yl]diazen-1-yl}-N-(2,4-dimethylphenyl)-3-oxobutanimidic acid
Traditional Name2-{2-[3,3'-dichloro-4'-(2-{1-[(2,4-dimethylphenyl)-C-hydroxycarbonimidoyl]-2-oxopropyl}diazen-1-yl)-[1,1'-biphenyl]-4-yl]diazen-1-yl}-N-(2,4-dimethylphenyl)-3-oxobutanimidic acid
SMILESCC(=O)C(N=NC1=C(Cl)C=C(C=C1)C1=CC(Cl)=C(C=C1)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/C36H34Cl2N6O4/c1-19-7-11-29(21(3)15-19)39-35(47)33(23(5)45)43-41-31-13-9-25(17-27(31)37)26-10-14-32(28(38)18-26)42-44-34(24(6)46)36(48)40-30-12-8-20(2)16-22(30)4/h7-18,33-34H,1-6H3,(H,39,47)(H,40,48)
InChI KeyIAFBRPFISOTXSO-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
  • M-xylene
  • Xylene
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Beta-hydroxy ketone
  • Azo compound
  • Ketone
  • Carboximidic acid
  • Carboximidic acid derivative
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Organohalogen compound
  • Organochloride
  • Organonitrogen 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 Solubility0.00068 g/LALOGPS
logP7.04ALOGPS
logP10.64ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)0.11ChemAxon
pKa (Strongest Basic)2.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area148.76 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity195.32 m³·mol⁻¹ChemAxon
Polarizability73.42 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 Spectrumsplash10-00y0-0820109000-e93db4c69c78073a5d01Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0900000000-d688e75e3742b81665c7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-3900000000-a00b191aa6026ed3cb14Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0091524000-705fd7730b3b6d3b57feNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0076-0463965000-fad900673dbbe2e6a89dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01b9-3960100000-a1f850b9b02040d6ac19Not 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
4734.0Log mg/kg[2700:8400]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
490Personal care & cosmeticsNot Available
496FencingBuilding & ConstructionNot Available
500Stairs And RampsBuilding & ConstructionNot Available
501Sunshades Awnings Or Outside ScreensBuilding & ConstructionNot Available
502Sunshades Awnings Or Outside ScreensBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
604Pest AttractantsAgriculture & land managementNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot 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)8.17417
Click to view 3D structureProline--tRNA ligase, cytoplasmicP78600Candida albicansPredicted (SEA)27.3251
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)1784.3
Click to view 3D structureComplement factor DP32038Rattus norvegicusPredicted (SEA)35.8885
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)1374.04
Click to view 3D structureLuciferin 4-monooxygenaseP08659Photinus pyralisPredicted (SEA)1167.43
Click to view 3D structureUracil-DNA glycosylaseP20536Vaccinia virus (strain Copenhagen) (VACV)Predicted (SEA)16.5819
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)6563.86
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)4293.62
Sentrin-specific protease 7 structureClick to view 3D structureSentrin-specific protease 7Q9BQF6HumansPredicted (SEA)1901.47
Click to view 3D structureSentrin-specific protease 6Q9GZR1HumansPredicted (SEA)1364.0
Click to view 3D structureUrokinase-type plasminogen activatorP04185Sus scrofaPredicted (SEA)29.5049
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)5104.96
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)2216.68
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)3007.08
Click to view 3D structureShort transient receptor potential channel 4Q9QUQ5Mus musculusPredicted (SEA)2932.27
Transcription factor Dp-2 structureClick to view 3D structureTranscription factor Dp-2Q14188HumansPredicted (SEA)217.666
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)2840.56
Aldo-keto reductase family 1 member C2 structureClick to view 3D structureAldo-keto reductase family 1 member C2P52895HumansPredicted (SEA)1325.85
Click to view 3D structureDipeptidyl peptidase 2Q9EPB1Rattus norvegicusPredicted (SEA)27.0915
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A structureClick to view 3D structureHigh affinity 3',5'-cyclic-AMP phosphodiesterase 7AQ13946HumansPredicted (SEA)1922.8
Click to view 3D structureTransient receptor potential cation channel subfamily A member 1Q6RI86Rattus norvegicusPredicted (SEA)872.69
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)6952.71
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)7352.08
Click to view 3D structureBifunctional dihydrofolate reductase-thymidylate synthaseQ07422Toxoplasma gondiiPredicted (SEA)923.759
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 ID73462
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References