C.I. Pigment Yellow 12 (CED0030486)

Record Information
Version1.0
Creation Date2016-05-19 05:04:05 UTC
Update Date2026-08-22 10:48:21 UTC
Accession NumberCHEM015791
Identification
Common NameC.I. Pigment Yellow 12
ClassSmall Molecule
Description
C.I. Pigment Yellow 12 is an organic compound with the chemical formula C32H26Cl2N6O4. C.I. Pigment Yellow 12 belongs to the biphenyls and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 629.50 g/mol, C.I. Pigment Yellow 12 is a heavy molecule. In industrial applications, it serves as both a dye and a pigment. The compound has been detected in 20 recorded sources across various sectors. In the context 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 seawater, freshwater, groundwater, and surface water. Within the sector of wastewater, sanitation, and biosolids, it is identified 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 through bilge water and ballast water. The compound is also associated with appliances, HVAC, and refrigerants, specifically in water heaters and water coolers, along with three other sectors. Recorded exposure routes for C.I. Pigment Yellow 12 include oral, inhalation, and touch.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
2-[2-(3,3'-Dichloro-4'-{2-[2-oxo-1-(phenyl-C-hydroxycarbonimidoyl)propyl]diazen-1-yl}-[1,1'-biphenyl]-4-yl)diazen-1-yl]-3-oxo-N-phenylbutanimidateGenerator
Benzidine yellowMeSH
Pigment yellow 12MeSH
C.I. pigment yellow 12MeSH
Chemical FormulaC32H26Cl2N6O4
Average Molecular Mass629.500 g/mol
Monoisotopic Mass628.139 g/mol
CAS Registry Number6358-85-6
IUPAC Name2-[2-(3,3'-dichloro-4'-{2-[2-oxo-1-(phenyl-C-hydroxycarbonimidoyl)propyl]diazen-1-yl}-[1,1'-biphenyl]-4-yl)diazen-1-yl]-3-oxo-N-phenylbutanimidic acid
Traditional Name2-[2-(3,3'-dichloro-4'-{2-[2-oxo-1-(phenyl-C-hydroxycarbonimidoyl)propyl]diazen-1-yl}-[1,1'-biphenyl]-4-yl)diazen-1-yl]-3-oxo-N-phenylbutanimidic 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=C1)C(O)=NC1=CC=CC=C1
InChI IdentifierInChI=1S/C32H26Cl2N6O4/c1-19(41)29(31(43)35-23-9-5-3-6-10-23)39-37-27-15-13-21(17-25(27)33)22-14-16-28(26(34)18-22)38-40-30(20(2)42)32(44)36-24-11-7-4-8-12-24/h3-18,29-30H,1-2H3,(H,35,43)(H,36,44)
InChI KeyGNCOVOVCHIHPHP-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
  • 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 Solubility0.0012 g/LALOGPS
logP6.43ALOGPS
logP8.75ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)0.46ChemAxon
pKa (Strongest Basic)1.77ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area148.76 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity175.15 m³·mol⁻¹ChemAxon
Polarizability64.97 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 Spectrumsplash10-004i-0200119000-a84d379d40e239768baeNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01tl-3902768000-e675bda4c25c0741b897Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05i9-5903400000-6f27ae39918d6cec04aaNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004r-1200249000-767564145d89480f0021Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052u-4203691000-c8d71946c3c2b49b706bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kg-9204100000-6902d9d0a94ef4a5bf7dNot 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
3609.0Log mg/kg[2000:6400]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
506AntennasElectrical & Electronic EquipmentNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
634BucklesTextiles, leather & furnishingsNot Available
635ButtonsTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, leather & furnishingsNot Available
656Snap FastenersTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureComplement factor DP32038Rattus norvegicusPredicted (SEA)22.0313
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)1483.96
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)2757.5
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)1249.87
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)1115.97
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)819.83
Aldo-keto reductase family 1 member C2 structureClick to view 3D structureAldo-keto reductase family 1 member C2P52895HumansPredicted (SEA)497.69
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)3500.72
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A structureClick to view 3D structureHigh affinity 3',5'-cyclic-AMP phosphodiesterase 7AQ13946HumansPredicted (SEA)430.973
Click to view 3D structureAldehyde dehydrogenase 1A1P51647Rattus norvegicusPredicted (SEA)3.97031
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)1580.11
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)1582.83
Click to view 3D structureEnergy-coupling factor transporter transmembrane protein EcfTA0A510WMC0Lactobacillus caseiPredicted (SEA)34.5651
Click to view 3D structureUrokinase-type plasminogen activatorP04185Sus scrofaPredicted (SEA)7.55137
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)3370.25
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)1502.57
Aldo-keto reductase family 1 member C1 structureClick to view 3D structureAldo-keto reductase family 1 member C1Q04828HumansPredicted (SEA)354.292
Phospholipase A2 structureClick to view 3D structurePhospholipase A2P04054HumansPredicted (SEA)386.132
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)3691.61
Click to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)1037.26
Click to view 3D structureShort transient receptor potential channel 4Q9QUQ5Mus musculusPredicted (SEA)1746.16
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)3700.41
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)2304.18
Apoptotic protease-activating factor 1 structureClick to view 3D structureApoptotic protease-activating factor 1O14727HumansPredicted (SEA)745.873
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)2397.52
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 ID186342
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References