C.I. Pigment Brown 33 (CED0126632)

Record Information
Version1.0
Creation Date2016-05-19 04:19:36 UTC
Update Date2026-08-22 02:23:36 UTC
SynCED IDCED0126632
Secondary Accession Numbers
  • CHEM013860
Identification
Common NameC.I. Pigment Brown 33
ClassSmall Molecule
Description
C.I. Pigment Brown 33 is an organic compound with the chemical formula C24H10N2O4 and an average molecular weight of 390.35 g/mol. C.I. Pigment Brown 33 belongs to the phenanthrenes and derivatives, a class of benzenoids within the organic compounds. This substance is utilized as an industrial pigment. It has been identified in seven recorded sources, including drinking water and water supply systems. Within the building and construction sector, it is found in sunshades awnings or outside screens. Additionally, it is present in electrical and electronic equipment, specifically in antennas, amplifiers, discharge lamps, and video games. The recorded exposure route for this compound is oral.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
3,4,9,10-Perylenetetracarboxylic acid diimideChEBI
Anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetroneChEBI
Perylene-3,4:9,10-tetracarboxydiimideChEBI
PerylimidChEBI
3,4,9,10-Perylenetetracarboxylate diimideGenerator
PerylenediimideHMDB
Chemical FormulaC24H10N2O4
Average Molecular Mass390.354 g/mol
Monoisotopic Mass390.064 g/mol
CAS Registry Number68186-88-9
IUPAC Name8,17-dihydroxy-7,18-diazaheptacyclo[14.6.2.2²,⁵.0³,¹².0⁴,⁹.0¹³,²³.0²⁰,²⁴]hexacosa-1(22),2(26),3(12),4(9),5(25),7,10,13(23),14,16(24),17,20-dodecaene-6,19-dione
Traditional Name8,17-dihydroxy-7,18-diazaheptacyclo[14.6.2.2²,⁵.0³,¹².0⁴,⁹.0¹³,²³.0²⁰,²⁴]hexacosa-1(22),2(26),3(12),4(9),5(25),7,10,13(23),14,16(24),17,20-dodecaene-6,19-dione
SMILESOC1=NC(=O)C2=CC=C3C4=CC=C5C(=O)N=C(O)C6=C5C4=C(C=C6)C4=C3C2=C1C=C4
InChI IdentifierInChI=1S/C24H10N2O4/c27-21-13-5-1-9-10-2-6-15-20-16(24(30)26-23(15)29)8-4-12(18(10)20)11-3-7-14(22(28)25-21)19(13)17(9)11/h1-8H,(H,25,27,28)(H,26,29,30)
InChI KeyKJOLVZJFMDVPGB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenanthrenes and derivatives
Sub ClassNot Available
Direct ParentPhenanthrenes and derivatives
Alternative Parents
Substituents
  • Anthracene
  • Phenanthrene
  • Isoquinolone
  • Isoquinoline
  • Hydroxypyridine
  • Pyridinone
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 Solubility0.0035 g/LALOGPS
logP3.39ALOGPS
logP3.45ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)7.16ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area99.32 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity110.33 m³·mol⁻¹ChemAxon
Polarizability39.43 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0006-0009000000-762adbe47f1d2bb7518aNot 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 Spectrumsplash10-0006-0009000000-d3670672693e03cecdd2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0009000000-d3670672693e03cecdd2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0009000000-d3670672693e03cecdd2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0009000000-cfe04d2920cb9b33046eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0009000000-cfe04d2920cb9b33046eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0009000000-cfe04d2920cb9b33046eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0009000000-8ccda28ae89705361367Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0009000000-8ccda28ae89705361367Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0009000000-92156cc31f2095359c5bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0009000000-4855735d5d1229803f31Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0009000000-4855735d5d1229803f31Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-90726b17dc36e29c5299Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
3186.0 Log mg/kg [1800:5700]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 EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
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
CEDs000125Batteries?Batteries are devices that store and release electrical energy through electrochemical reactions.Electrical & Electronic EquipmentPMC11944948
CEDs000501Sunshades Awnings Or Outside Screens?Sunshades, awnings, and outside screens are often constructed using synthetic materials such as polyvinyl chloride (PVC), polyester, or acrylic fabrics.Building & ConstructionPubChem
CEDs000502Sunshades Awnings Or Outside Screens?Sunshades, awnings, and outside screens are commonly used in construction to enhance energy efficiency and provide shade.Building & ConstructionPubChem
CEDs000505Amplifiers?Amplifiers, commonly used in various electronic devices to enhance signal strength, can be a source of synthetic chemical contamination due to the materials and processes involved in their production and disposal.Electrical & Electronic EquipmentPubChem
CEDs000506Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.Electrical & Electronic EquipmentPubChem
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentPubChem
CEDs000514Discharge Lamps?Discharge lamps, including fluorescent and high-intensity discharge (HID) lamps, are commonly used for lighting applications due to their energy efficiency and brightness.Electrical & Electronic EquipmentPubChem
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentPubChem
CEDs000521Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.Electrical & Electronic EquipmentPubChem
CEDs000524Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.Electrical & Electronic EquipmentPubChem
CEDs000539Video Games?Video games, through their production and disposal processes, can be a source of synthetic chemical contamination.Electrical & Electronic EquipmentPubChem
CEDs000555Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.Household cleaning & consumer productsPubChem
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsPubChem
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsPubChem
CEDs000592Marine Propulsion Or Steering?Marine propulsion and steering systems often rely on various synthetic chemicals, including lubricants, fuels, and hydraulic fluids.Marine, shipping & aquaculturePubChem
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000612Body Washing Or Cleaning Implements?Body washing or cleaning implements, such as synthetic sponges, loofahs, and washcloths, can be sources of synthetic chemical contamination due to the materials used in their production.Personal care & cosmeticsPubChem
CEDs000613Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.Personal care & cosmeticsPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsPubChem
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 & cosmeticsPubChem
CEDs000631Anthraquinone Dyes?Anthraquinone dyes are a class of synthetic organic compounds characterized by their vibrant colors and stability, making them widely used in various applications, particularly in coloring textiles and leather.Textiles, leather & furnishingsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000638Decorating Textiles?Decorating textiles often involves the use of synthetic chemicals such as dyes, finishes, and coatings.Textiles, leather & furnishingsPubChem
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.Textiles, leather & furnishingsPubChem
CEDs000652Ropes?Ropes manufactured from synthetic fibers, such as polypropylene, nylon, and polyester, are widely used in various applications, including marine, construction, and outdoor activities.Textiles, leather & furnishingsPubChem
CEDs000657Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.Textiles, leather & furnishingsPubChem
CEDs000662Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.Textiles, leather & furnishingsPubChem
CEDs000671Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.Aviation & AerospacePubChem
CEDs000673Unmanned Aerial Vehicles?Unmanned Aerial Vehicles (UAVs), commonly known as drones, utilize various synthetic chemicals in their manufacturing, operation, and maintenance processes.Aviation & AerospacePubChem
CEDs000684Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.Building & ConstructionPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000693Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.Building & ConstructionPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
CEDs02255WaterAquatic systems & sedimentsPMC10004759
CEDs03363Organic Solar CellsElectrical & Electronic EquipmentPMC10122612
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Polypeptide N-acetylgalactosaminyltransferase 10 structureClick to view 3D structurePolypeptide N-acetylgalactosaminyltransferase 10Q86SR1HumansPredicted (SEA)
Prediction Confidence Score
0.214
Applicability Domain
0.214 Low confidence
Statistical Significance
0.0019
Supporting Reference Compounds
1
E-value
14.6357
Click to view 3D structurePolypeptide N-acetylgalactosaminyltransferase 3Q14435HumansPredicted (SEA)
Prediction Confidence Score
0.214
Applicability Domain
0.214 Low confidence
Statistical Significance
0.0019
Supporting Reference Compounds
1
E-value
14.6357
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.214
Applicability Domain
0.227 Low confidence
Statistical Significance
0.3827
Supporting Reference Compounds
407
E-value
2979.45
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.213
Applicability Domain
0.227 Low confidence
Statistical Significance
0.4457
Supporting Reference Compounds
472
E-value
3470.13
Casein kinase II subunit alpha structureClick to view 3D structureCasein kinase II subunit alphaP68400HumansPredicted (SEA)
Prediction Confidence Score
0.212
Applicability Domain
0.243 Low confidence
Statistical Significance
0.6487
Supporting Reference Compounds
593
E-value
5049.85
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)
Prediction Confidence Score
0.211
Applicability Domain
0.227 Low confidence
Statistical Significance
0.6434
Supporting Reference Compounds
553
E-value
5009.13
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.211
Applicability Domain
0.222 Low confidence
Statistical Significance
0.4004
Supporting Reference Compounds
372
E-value
3116.93
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)
Prediction Confidence Score
0.211
Applicability Domain
0.238 Low confidence
Statistical Significance
0.3336
Supporting Reference Compounds
241
E-value
2596.74
Female germline-specific tumor suppressor gld-1 structureClick to view 3D structureFemale germline-specific tumor suppressor gld-1Q17339Caenorhabditis elegansPredicted (SEA)
Prediction Confidence Score
0.21
Applicability Domain
0.231 Low confidence
Statistical Significance
0.0045
Supporting Reference Compounds
17
E-value
34.8764
Click to view 3D structureBeta-lactamaseQ5J463Salmonella choleraesuis (strain SC-B67)Predicted (SEA)
Prediction Confidence Score
0.209
Applicability Domain
0.234 Low confidence
Statistical Significance
0.0059
Supporting Reference Compounds
19
E-value
45.7753
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.209
Applicability Domain
0.273 Low confidence
Statistical Significance
0.4362
Supporting Reference Compounds
315
E-value
3395.63
Cytochrome P450 1B1 structureClick to view 3D structureCytochrome P450 1B1Q16678HumansPredicted (SEA)
Prediction Confidence Score
0.207
Applicability Domain
0.231 Low confidence
Statistical Significance
0.1137
Supporting Reference Compounds
88
E-value
885.379
M-phase inducer phosphatase 2 structureClick to view 3D structureM-phase inducer phosphatase 2P30305HumansPredicted (SEA)
Prediction Confidence Score
0.206
Applicability Domain
0.212 Low confidence
Statistical Significance
0.0592
Supporting Reference Compounds
50
E-value
461.023
Dual specificity tyrosine-phosphorylation-regulated kinase 1A structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1AQ13627HumansPredicted (SEA)
Prediction Confidence Score
0.205
Applicability Domain
0.243 Low confidence
Statistical Significance
0.7951
Supporting Reference Compounds
906
E-value
6189.87
Click to view 3D structureGag-Pol polyproteinQ7ZJM1Human immunodeficiency virus 1Predicted (SEA)
Prediction Confidence Score
0.205
Applicability Domain
0.243 Low confidence
Statistical Significance
0.1091
Supporting Reference Compounds
96
E-value
849.024
Translin-associated protein X structureClick to view 3D structureTranslin-associated protein XQ99598HumansPredicted (SEA)
Prediction Confidence Score
0.205
Applicability Domain
0.205 Low confidence
Statistical Significance
0.0018
Supporting Reference Compounds
1
E-value
14.0907
Click to view 3D structureTyrosine-protein kinase LynQ07014Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.205
Applicability Domain
0.205 Low confidence
Statistical Significance
0.0018
Supporting Reference Compounds
1
E-value
14.0907
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)
Prediction Confidence Score
0.24
Applicability Domain
0.273 Low confidence
Statistical Significance
0.0668
Supporting Reference Compounds
201
E-value
519.721
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)
Prediction Confidence Score
0.236
Applicability Domain
0.273 Low confidence
Statistical Significance
0.1007
Supporting Reference Compounds
174
E-value
784.175
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 4 structureClick to view 3D structurePeptidyl-prolyl cis-trans isomerase NIMA-interacting 4Q9Y237HumansPredicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.233 Low confidence
Statistical Significance
0.003
Supporting Reference Compounds
1
E-value
23.6662
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)
Prediction Confidence Score
0.22
Applicability Domain
0.231 Low confidence
Statistical Significance
0.2759
Supporting Reference Compounds
343
E-value
2147.63
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.215
Applicability Domain
0.227 Low confidence
Statistical Significance
0.3328
Supporting Reference Compounds
332
E-value
2591.06
Click to view 3D structurePolypeptide N-acetylgalactosaminyltransferase 1Q10472HumansPredicted (SEA)
Prediction Confidence Score
0.214
Applicability Domain
0.214 Low confidence
Statistical Significance
0.0019
Supporting Reference Compounds
1
E-value
14.6357
Click to view 3D structurePolypeptide N-acetylgalactosaminyltransferase 14Q96FL9HumansPredicted (SEA)
Prediction Confidence Score
0.214
Applicability Domain
0.214 Low confidence
Statistical Significance
0.0019
Supporting Reference Compounds
1
E-value
14.6357
Click to view 3D structurePolypeptide N-acetylgalactosaminyltransferase 6Q8NCL4HumansPredicted (SEA)
Prediction Confidence Score
0.214
Applicability Domain
0.214 Low confidence
Statistical Significance
0.0019
Supporting Reference Compounds
1
E-value
14.6357
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0247483
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 ID59846
ChEBI ID52753
PubChem Compound ID66475
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available