1,4-diisocyanato-2-methylbenzene (CED0225782)

Record Information
Version1.0
Creation Date2026-08-25 18:11:11 UTC
Update Date2026-08-25 18:11:11 UTC
SynCED IDCED0225782
Secondary Accession Numbers
  • CHEM268500
Identification
Common Name1,4-diisocyanato-2-methylbenzene
ClassSmall Molecule
Description
1,4-diisocyanato-2-methylbenzene is an organic compound with the formula C9H6N2O2 and an average molecular weight of 174.16 g/mol. 1,4-diisocyanato-2-methylbenzene belongs to the toluenes, a subclass of benzene and substituted derivatives within the organic compounds. It is further classified as a member of the benzenoids superclass. The compound has been identified in or released from four recorded sources. These sources consist of electrical and electronic equipment, specifically amplifiers, coils, cores yokes or armatures, and superconducting magnets and superconducting coils.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC9H6N2O2
Average Molecular Mass174.160 g/mol
Monoisotopic Mass174.043 g/mol
CAS Registry Number614-90-4
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C9H6N2O2/c1-7-4-8(10-5-12)2-3-9(7)11-6-13/h2-4H,1H3
InChI KeyDKBHJZFJCDOGOY-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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 PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
3176.0 Log mg/kg [1800:5600]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
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 EquipmentNot Available
CEDs000508Coils?Coils are components used in various electrical and electronic applications, such as transformers, inductors, and motors.Electrical & Electronic EquipmentNot Available
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 EquipmentNot Available
CEDs000513Cores Yokes Or Armatures?Cores, yokes, or armatures are components commonly found in electrical devices, used to facilitate the magnetic and electrical functions within motors, transformers, and generators.Electrical & Electronic EquipmentNot Available
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 EquipmentNot Available
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 EquipmentNot Available
CEDs000535Superconducting Magnets And Superconducting Coils?Superconducting magnets and coils are utilized in various applications that require strong magnetic fields, such as magnetic resonance imaging (MRI) and particle accelerators.Electrical & Electronic EquipmentNot Available
CEDs000552Processing Meats?Processing meats can lead to synthetic chemical contamination primarily through the use of additives and preservatives.Food, food processing & cookwareNot Available
CEDs000581Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.Industrial manufacturing & chemical processingNot Available
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementNot Available
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 & cosmeticsNot 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
CEDs000625Racing Sports?Racing sports often utilize synthetic surfaces, such as polyurethane or rubberized tracks, to enhance performance and safety.Recreation & sports surfacesNot Available
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsNot Available
CEDs000638Decorating Textiles?Decorating textiles often involves the use of synthetic chemicals such as dyes, finishes, and coatings.Textiles, leather & furnishingsNot Available
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 & furnishingsNot Available
CEDs000643Headwear?Headwear made from synthetic materials often incorporates chemicals used in the manufacturing and finishing processes, such as dyes, flame retardants, and water repellents.Textiles, leather & furnishingsNot Available
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 & furnishingsNot Available
CEDs000657Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.Textiles, leather & furnishingsNot Available
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 & furnishingsNot Available
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 & ConstructionNot Available
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionNot Available
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionNot Available
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 processingNot Available
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionNot Available
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructureNot 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
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 productsNot Available
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Lymphotoxin-alpha structureClick to view 3D structureLymphotoxin-alphaP01374HumansPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.244 Low confidence
Statistical Significance
8.00e-05
Supporting Reference Compounds
1
E-value
0.622794
Click to view 3D structureL-lactate dehydrogenase B chainP16125Mus musculusPredicted (SEA)
Prediction Confidence Score
0.213
Applicability Domain
0.213 Low confidence
Statistical Significance
5.10e-04
Supporting Reference Compounds
1
E-value
3.97031
Click to view 3D structureSentrin-specific protease 3Q9H4L4HumansPredicted (SEA)
Prediction Confidence Score
0.212
Applicability Domain
0.226 Low confidence
Statistical Significance
3.90e-04
Supporting Reference Compounds
3
E-value
3.03612
Sentrin-specific protease 7 structureClick to view 3D structureSentrin-specific protease 7Q9BQF6HumansPredicted (SEA)
Prediction Confidence Score
0.21
Applicability Domain
0.245 Low confidence
Statistical Significance
0.2491
Supporting Reference Compounds
118
E-value
1939.3
Sentrin-specific protease 2 structureClick to view 3D structureSentrin-specific protease 2Q9HC62HumansPredicted (SEA)
Prediction Confidence Score
0.2
Applicability Domain
0.226 Low confidence
Statistical Significance
0.0269
Supporting Reference Compounds
10
E-value
209.337
NADPH--cytochrome P450 reductase structureClick to view 3D structureNADPH--cytochrome P450 reductaseP16435HumansPredicted (SEA)
Prediction Confidence Score
0.195
Applicability Domain
0.195 Low confidence
Statistical Significance
0.0016
Supporting Reference Compounds
1
E-value
12.5337
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)
Prediction Confidence Score
0.194
Applicability Domain
0.213 Low confidence
Statistical Significance
0.5544
Supporting Reference Compounds
343
E-value
4316.27
CREB-binding protein structureClick to view 3D structureCREB-binding proteinQ92793HumansPredicted (SEA)
Prediction Confidence Score
0.193
Applicability Domain
0.226 Low confidence
Statistical Significance
0.2757
Supporting Reference Compounds
66
E-value
2146.54
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.188
Applicability Domain
0.216 Low confidence
Statistical Significance
0.7527
Supporting Reference Compounds
425
E-value
5859.71
Click to view 3D structureAldehyde dehydrogenase 1A1P51647Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.188
Applicability Domain
0.188 Low confidence
Statistical Significance
0.0036
Supporting Reference Compounds
1
E-value
27.7922
Vacuolar aminopeptidase 1 structureClick to view 3D structureVacuolar aminopeptidase 1P14904Saccharomyces cerevisiae S288cPredicted (SEA)
Prediction Confidence Score
0.186
Applicability Domain
0.186 Low confidence
Statistical Significance
0.0086
Supporting Reference Compounds
1
E-value
66.6389
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.186
Applicability Domain
0.205 Low confidence
Statistical Significance
0.6775
Supporting Reference Compounds
372
E-value
5274.44
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.186
Applicability Domain
0.205 Low confidence
Statistical Significance
0.6507
Supporting Reference Compounds
332
E-value
5065.88
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)
Prediction Confidence Score
0.184
Applicability Domain
0.234 Low confidence
Statistical Significance
0.9524
Supporting Reference Compounds
793
E-value
7414.52
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.184
Applicability Domain
0.236 Low confidence
Statistical Significance
0.483
Supporting Reference Compounds
197
E-value
3760.35
Bromodomain-containing protein 4 structureClick to view 3D structureBromodomain-containing protein 4O60885HumansPredicted (SEA)
Prediction Confidence Score
0.183
Applicability Domain
0.226 Low confidence
Statistical Significance
0.7722
Supporting Reference Compounds
237
E-value
6011.36
Bromodomain-containing protein 7 structureClick to view 3D structureBromodomain-containing protein 7Q9NPI1HumansPredicted (SEA)
Prediction Confidence Score
0.183
Applicability Domain
0.226 Low confidence
Statistical Significance
0.1728
Supporting Reference Compounds
33
E-value
1345.0
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.183
Applicability Domain
0.205 Low confidence
Statistical Significance
0.7672
Supporting Reference Compounds
472
E-value
5972.36
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.181
Applicability Domain
0.196 Low confidence
Statistical Significance
0.6682
Supporting Reference Compounds
205
E-value
5201.73
Click to view 3D structureCytochrome P450 4F12Q9HCS2HumansPredicted (SEA)
Prediction Confidence Score
0.181
Applicability Domain
0.234 Low confidence
Statistical Significance
0.0155
Supporting Reference Compounds
2
E-value
120.666
Click to view 3D structureCytochrome P450 4F11Q9HBI6HumansPredicted (SEA)
Prediction Confidence Score
0.181
Applicability Domain
0.234 Low confidence
Statistical Significance
0.0155
Supporting Reference Compounds
2
E-value
120.666
Click to view 3D structureAryl hydrocarbon receptorQ9YGV3Danio rerioPredicted (SEA)
Prediction Confidence Score
0.18
Applicability Domain
0.25 Low confidence
Statistical Significance
0.0451
Supporting Reference Compounds
2
E-value
350.866
Click to view 3D structureTyrosine-protein phosphatase 1P25044Saccharomyces cerevisiae S288cPredicted (SEA)
Prediction Confidence Score
0.177
Applicability Domain
0.236 Low confidence
Statistical Significance
0.0016
Supporting Reference Compounds
3
E-value
12.5337
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)
Prediction Confidence Score
0.177
Applicability Domain
0.236 Low confidence
Statistical Significance
0.7506
Supporting Reference Compounds
215
E-value
5843.75
Aryl hydrocarbon receptor structureClick to view 3D structureAryl hydrocarbon receptorP35869HumansPredicted (SEA)
Prediction Confidence Score
0.175
Applicability Domain
0.25 Low confidence
Statistical Significance
0.292
Supporting Reference Compounds
42
E-value
2273.04
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available