Butanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2-methylphenyl)-3-oxo- (CED0087351)

Record Information
Version1.0
Creation Date2016-05-19 04:01:17 UTC
Update Date2026-08-22 11:25:17 UTC
Accession NumberCHEM012753
Identification
Common NameButanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2-methylphenyl)-3-oxo-
ClassSmall Molecule
Description
Butanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2-methylphenyl)-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 657.55 g/mol, Butanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2-methylphenyl)-3-oxo- is a heavy molecule. This compound, which has the chemical formula C34H30Cl2N6O4, is utilized as an industrial pigment. The compound has been identified in 20 recorded sources across various sectors. Within drinking water and water supply systems, it is found in tap water, bottled water, desalinated water, and drinking water. It occurs in aquatic systems and sediments, including seawater, freshwater, surface water, and groundwater. In the area of wastewater, sanitation, and biosolids, it is present in wastewater, unspecified wastewater, mine wastewater, industrial wastewater, and wastewater treatment effluent. Additionally, it is found in appliances, HVAC, and refrigerants such as water heaters and water coolers, as well as in marine, shipping, and aquaculture sources including bilge water and ballast water. It is also recorded in irrigation water used in agriculture and land management, along with three other sectors. Recorded exposure routes for this substance include oral, inhalation, and touch.
Contaminant Type
  • PMT
Chemical Structure
SynonymsNot Available
Chemical FormulaC34H30Cl2N6O4
Average Molecular Mass657.550 g/mol
Monoisotopic Mass656.171 g/mol
CAS Registry Number5468-75-7
IUPAC Name2-{2-[3,3'-dichloro-4'-(2-{1-[(2-methylphenyl)-C-hydroxycarbonimidoyl]-2-oxopropyl}diazen-1-yl)-[1,1'-biphenyl]-4-yl]diazen-1-yl}-N-(2-methylphenyl)-3-oxobutanimidic acid
Traditional Name2-{2-[3,3'-dichloro-4'-(2-{1-[(2-methylphenyl)-C-hydroxycarbonimidoyl]-2-oxopropyl}diazen-1-yl)-[1,1'-biphenyl]-4-yl]diazen-1-yl}-N-(2-methylphenyl)-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=CC=CC=C1C)C(O)=NC1=CC=CC=C1C
InChI IdentifierInChI=1S/C34H30Cl2N6O4/c1-19-9-5-7-11-27(19)37-33(45)31(21(3)43)41-39-29-15-13-23(17-25(29)35)24-14-16-30(26(36)18-24)40-42-32(22(4)44)34(46)38-28-12-8-6-10-20(28)2/h5-18,31-32H,1-4H3,(H,37,45)(H,38,46)
InChI KeyLQZFGPJGXVFSTR-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
  • Chlorobenzene
  • Halobenzene
  • Toluene
  • 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 Solubility0.00093 g/LALOGPS
logP6.73ALOGPS
logP9.75ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)0.56ChemAxon
pKa (Strongest Basic)1.86ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area148.76 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity185.24 m³·mol⁻¹ChemAxon
Polarizability68.83 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 Spectrumsplash10-0a4i-0910108000-39d517e24149a6c986b5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0900000000-b20bc8799c4452dfb6e4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-6900000000-8f0e3b070dd4bfd77ac4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0pb9-0291625000-4ba85df4055b55a0510fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0pi0-0733964000-762d2f07461a14df7e68Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0zfr-3940100000-a5425ca7aabd6d47642bNot 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
3926.0Log mg/kg[2200:7000]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
514Discharge LampsElectrical & Electronic EquipmentNot Available
630ToysRecreation & sports surfacesNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
643HeadwearTextiles, 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
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)996.859
Click to view 3D structureProline--tRNA ligase, cytoplasmicP78600Candida albicansPredicted (SEA)27.3251
Transcription factor Dp-2 structureClick to view 3D structureTranscription factor Dp-2Q14188HumansPredicted (SEA)50.2906
Aldo-keto reductase family 1 member C2 structureClick to view 3D structureAldo-keto reductase family 1 member C2P52895HumansPredicted (SEA)388.779
Aldo-keto reductase family 1 member C1 structureClick to view 3D structureAldo-keto reductase family 1 member C1Q04828HumansPredicted (SEA)190.575
Click to view 3D structureComplement factor DP32038Rattus norvegicusPredicted (SEA)35.8885
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)866.306
Chloride intracellular channel protein 1 structureClick to view 3D structureChloride intracellular channel protein 1O00299HumansPredicted (SEA)44.6076
Click to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)783.163
Aldo-keto reductase family 1 member C3 structureClick to view 3D structureAldo-keto reductase family 1 member C3P42330HumansPredicted (SEA)662.964
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)3196.41
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)3543.54
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)3454.64
Click to view 3D structureProstaglandin G/H synthase 2Q05769Mus musculusPredicted (SEA)338.722
Aldo-keto reductase family 1 member B10 structureClick to view 3D structureAldo-keto reductase family 1 member B10O60218HumansPredicted (SEA)319.96
Phospholipase A2 structureClick to view 3D structurePhospholipase A2P04054HumansPredicted (SEA)421.009
Click to view 3D structureP-type sodium-transporting ATPase4A0A143ZZK9Plasmodium falciparum (isolate 3D7)Predicted (SEA)251.998
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)4255.0
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)1825.1
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)2152.22
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)2155.8
Sphingosine 1-phosphate receptor 4 structureClick to view 3D structureSphingosine 1-phosphate receptor 4O95977HumansPredicted (SEA)1252.28
Click to view 3D structureEnergy-coupling factor transporter transmembrane protein EcfTA0A510WMC0Lactobacillus caseiPredicted (SEA)53.2489
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)4093.39
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)1149.21
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 ID93006
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References