2,4,6-triisopropyl-m-phenylene diisocyanate (CED0116498)

Record Information
Version1.0
Creation Date2016-06-03 13:05:47 UTC
Update Date2026-08-19 21:01:07 UTC
SynCED IDCED0116498
Secondary Accession Numbers
  • CHEM045326
Identification
Common Name2,4,6-triisopropyl-m-phenylene diisocyanate
ClassSmall Molecule
Description
2,4,6-triisopropyl-m-phenylene diisocyanate is an organic compound with the chemical formula C17H22N2O2 and an average molecular weight of 286.38 g/mol. 2,4,6-triisopropyl-m-phenylene diisocyanate belongs to the cumenes, a subclass of benzene and substituted derivatives within the organic compounds. This substance has been identified in or released from 19 recorded sources. Within 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, surface water, and groundwater. In the sector of wastewater, sanitation, and biosolids, the compound is recorded in mine wastewater, industrial wastewater, wastewater treatment effluent, and unspecified wastewater. Additional sources include appliances, HVAC, and refrigerants, specifically water heaters and water coolers. In the marine, shipping, and aquaculture sector, it is found in bilge water and ballast water, while agriculture and land management sources include irrigation water. The compound is also associated with two other sectors. Recorded routes of exposure for this compound include touch, oral, and inhalation.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
2,4,6-Triisopropyl-m-phenylene diisocyanic acidGenerator
Chemical FormulaC17H22N2O2
Average Molecular Mass286.375 g/mol
Monoisotopic Mass286.168 g/mol
CAS Registry Number2162-73-4
IUPAC Name2,4-diisocyanato-1,3,5-tris(propan-2-yl)benzene
Traditional Name2,4-diisocyanato-1,3,5-triisopropylbenzene
SMILESCC(C)C1=CC(C(C)C)=C(N=C=O)C(C(C)C)=C1N=C=O
InChI IdentifierInChI=1S/C17H22N2O2/c1-10(2)13-7-14(11(3)4)17(19-9-21)15(12(5)6)16(13)18-8-20/h7,10-12H,1-6H3
InChI KeyAZAKSPACDDRBQB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassCumenes
Direct ParentCumenes
Alternative Parents
Substituents
  • Phenylpropane
  • Cumene
  • Isocyanate
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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 Solubility0.014 g/LALOGPS
logP4.39ALOGPS
logP5.53ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area58.86 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity86.77 m³·mol⁻¹ChemAxon
Polarizability31.9 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4r-0090000000-b583c7a9cade3ea23190Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a59-0090000000-274e61238d72697e14fdNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0090000000-88bbca08ae8fd34cf05bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0090000000-921ac0a98cb14dbb423bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4u-1090000000-76b57567e8091ebdc92dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9010000000-3546fc5139e7ffb1bd68Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2334.0 Log mg/kg [1300:4200]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
CEDs000003Irrigation water?Irrigation water can serve as a vector for synthetic chemical contamination due to its potential exposure to agricultural inputs such as fertilizers, pesticides, and herbicides.Agriculture & land managementNot Available
CEDs000027Water Coolers?Water coolers can be a source of synthetic chemical contamination due to various materials used in their construction and operation.Appliances, HVAC & refrigerantsNot Available
CEDs000043Water heaters?Water heaters can be a source of synthetic chemical contamination primarily through the materials and coatings used in their construction.Appliances, HVAC & refrigerantsNot Available
CEDs000050Groundwater?Groundwater serves as a vital resource for drinking water and agricultural irrigation but is increasingly susceptible to contamination from synthetic chemicals.Aquatic systems & sedimentsNot Available
CEDs000051Surface water?Surface water can serve as a significant vector for the introduction of synthetic chemical contaminants into aquatic ecosystems.Aquatic systems & sedimentsNot Available
CEDs000052Seawater?Seawater can serve as a significant reservoir for synthetic chemical contamination due to various industrial activities, including shipping, oil drilling, and coastal manufacturing.Aquatic systems & sedimentsNot Available
CEDs000053Freshwater?Freshwater bodies, including rivers, lakes, and reservoirs, can serve as significant sources of synthetic chemical contamination due to various anthropogenic activities.Aquatic systems & sedimentsNot Available
CEDs000070Stormwater runoff?Stormwater runoff refers to the flow of rainwater or melted snow that does not soak into the ground and instead collects pollutants as it travels over impervious surfaces such as roads and parking lots.Automotive & urban infrastructureNot Available
CEDs000088Waterproofing sprays?Waterproofing sprays are synthetic chemical formulations designed to create a protective barrier against moisture on various surfaces, including fabrics, wood, and masonry.Building & ConstructionNot Available
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
CEDs000116Tap water?Tap water can be a potential source of synthetic chemical contamination due to various industrial processes and agricultural runoff.Drinking water & water supplyNot Available
CEDs000117Bottled water?Bottled water, while perceived as a safe and convenient alternative to tap water, can be a source of synthetic chemical contamination.Drinking water & water supplyNot Available
CEDs000118Desalinated water?Desalinated water, produced through processes such as reverse osmosis or distillation, is increasingly utilized to meet freshwater demands in various regions.Drinking water & water supplyNot Available
CEDs000181Ballast water?Ballast water, taken on by ships to maintain stability and balance, often contains a diverse array of microorganisms, including bacteria, viruses, and plankton.Marine, shipping & aquacultureNot Available
CEDs000182Bilge water?Bilge water is a byproduct generated from the accumulation of water in the lowest part of a ship's hull, which may include a mixture of seawater, oil, fuel residues, and various contaminants.Marine, shipping & aquacultureNot Available
CEDs000468Industrial wastewater?Industrial wastewater is a byproduct generated during various manufacturing and processing activities, which often contains a complex mixture of organic and inorganic synthetic chemicals.Wastewater, sanitation & biosolidsNot Available
CEDs000470Wastewater treatment effluent?Wastewater treatment effluent is the liquid byproduct discharged from the treatment processes designed to remove contaminants from wastewater.Wastewater, sanitation & biosolidsNot Available
CEDs000475Mine wastewater?Mine wastewater refers to the liquid waste generated during the extraction and processing of minerals.Wastewater, sanitation & biosolidsNot Available
CEDs000477Wastewater, unspecified?Wastewater refers to water that has been adversely affected in quality by anthropogenic influence, typically through domestic, industrial, or agricultural activities.Wastewater, sanitation & biosolidsNot 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 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
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
CEDs000581Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.Industrial manufacturing & chemical processingPubChem
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementPubChem
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
CEDs000655Slide Fasteners?Slide fasteners, commonly known as zippers, are mechanical devices used to join two edges of fabric or other materials.Textiles, leather & furnishingsPubChem
CEDs000656Snap Fasteners?Snap fasteners, commonly used in clothing and upholstery, can be made from various synthetic materials, including plastics and metal alloys.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
CEDs000658Touch Fasteners?Touch fasteners, commonly known as hook-and-loop fasteners, are composed of synthetic materials such as nylon or polyester.Textiles, leather & furnishingsPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.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
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 & ConstructionPubChem
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
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Retinoic acid receptor RXR-alpha structureClick to view 3D structureRetinoic acid receptor RXR-alphaP19793HumansPredicted (SEA)
Prediction Confidence Score
0.158
Applicability Domain
0.167 Low confidence
Statistical Significance
0.7243
Supporting Reference Compounds
82
E-value
5638.7
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)
Prediction Confidence Score
0.157
Applicability Domain
0.203 Low confidence
Statistical Significance
0.9947
Supporting Reference Compounds
1245
E-value
7743.82
Click to view 3D structureTransient receptor potential cation channel subfamily A member 1Q6RI86Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.157
Applicability Domain
0.212 Low confidence
Statistical Significance
0.6514
Supporting Reference Compounds
56
E-value
5070.79
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 structureReverse transcriptaseQ06347Human immunodeficiency virus 2Predicted (SEA)
Prediction Confidence Score
0.205
Applicability Domain
0.205 Low confidence
Statistical Significance
0.0038
Supporting Reference Compounds
1
E-value
29.8163
Heat shock protein HSP 90-alpha structureClick to view 3D structureHeat shock protein HSP 90-alphaP07900HumansPredicted (SEA)
Prediction Confidence Score
0.197
Applicability Domain
0.218 Low confidence
Statistical Significance
0.3116
Supporting Reference Compounds
109
E-value
2425.86
L-lactate dehydrogenase A chain structureClick to view 3D structureL-lactate dehydrogenase A chainP00338HumansPredicted (SEA)
Prediction Confidence Score
0.196
Applicability Domain
0.222 Low confidence
Statistical Significance
0.0257
Supporting Reference Compounds
26
E-value
200.384
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)
Prediction Confidence Score
0.185
Applicability Domain
0.218 Low confidence
Statistical Significance
0.8933
Supporting Reference Compounds
553
E-value
6954.27
Aldo-keto reductase family 1 member B1 structureClick to view 3D structureAldo-keto reductase family 1 member B1P15121HumansPredicted (SEA)
Prediction Confidence Score
0.183
Applicability Domain
0.222 Low confidence
Statistical Significance
0.3244
Supporting Reference Compounds
84
E-value
2525.27
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)
Prediction Confidence Score
0.178
Applicability Domain
0.242 Low confidence
Statistical Significance
0.647
Supporting Reference Compounds
136
E-value
5036.53
Thyroid hormone receptor beta structureClick to view 3D structureThyroid hormone receptor betaP10828HumansPredicted (SEA)
Prediction Confidence Score
0.178
Applicability Domain
0.188 Low confidence
Statistical Significance
0.3899
Supporting Reference Compounds
37
E-value
3035.65
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)
Prediction Confidence Score
0.176
Applicability Domain
0.218 Low confidence
Statistical Significance
0.9166
Supporting Reference Compounds
497
E-value
7135.58
L-lactate dehydrogenase B chain structureClick to view 3D structureL-lactate dehydrogenase B chainP07195HumansPredicted (SEA)
Prediction Confidence Score
0.175
Applicability Domain
0.222 Low confidence
Statistical Significance
0.099
Supporting Reference Compounds
18
E-value
770.552
Dihydrofolate reductase structureClick to view 3D structureDihydrofolate reductaseP0ABQ4Escherichia coli (strain K12)Predicted (SEA)
Prediction Confidence Score
0.173
Applicability Domain
0.204 Low confidence
Statistical Significance
0.2892
Supporting Reference Compounds
92
E-value
2251.09
Click to view 3D structureDihydrofolate reductaseQ920D2Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.17
Applicability Domain
0.204 Low confidence
Statistical Significance
0.3294
Supporting Reference Compounds
82
E-value
2564.59
Thyroid hormone receptor alpha structureClick to view 3D structureThyroid hormone receptor alphaP10827HumansPredicted (SEA)
Prediction Confidence Score
0.169
Applicability Domain
0.188 Low confidence
Statistical Significance
0.382
Supporting Reference Compounds
27
E-value
2974.15
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)
Prediction Confidence Score
0.167
Applicability Domain
0.192 Low confidence
Statistical Significance
0.9831
Supporting Reference Compounds
1301
E-value
7653.59
Heat shock protein HSP 90-beta structureClick to view 3D structureHeat shock protein HSP 90-betaP08238HumansPredicted (SEA)
Prediction Confidence Score
0.166
Applicability Domain
0.204 Low confidence
Statistical Significance
0.3508
Supporting Reference Compounds
30
E-value
2731.18
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)
Prediction Confidence Score
0.165
Applicability Domain
0.213 Low confidence
Statistical Significance
0.8578
Supporting Reference Compounds
343
E-value
6677.67
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.165
Applicability Domain
0.242 Low confidence
Statistical Significance
0.9649
Supporting Reference Compounds
451
E-value
7511.36
Histone deacetylase 3 structureClick to view 3D structureHistone deacetylase 3O15379HumansPredicted (SEA)
Prediction Confidence Score
0.165
Applicability Domain
0.218 Low confidence
Statistical Significance
0.9189
Supporting Reference Compounds
257
E-value
7153.88
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)
Prediction Confidence Score
0.165
Applicability Domain
0.242 Low confidence
Statistical Significance
0.979
Supporting Reference Compounds
686
E-value
7621.21
Histone deacetylase 8 structureClick to view 3D structureHistone deacetylase 8Q9BY41HumansPredicted (SEA)
Prediction Confidence Score
0.164
Applicability Domain
0.2 Low confidence
Statistical Significance
0.938
Supporting Reference Compounds
317
E-value
7302.1
Histone deacetylase 7 structureClick to view 3D structureHistone deacetylase 7Q8WUI4HumansPredicted (SEA)
Prediction Confidence Score
0.161
Applicability Domain
0.218 Low confidence
Statistical Significance
0.8747
Supporting Reference Compounds
148
E-value
6809.78
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.16
Applicability Domain
0.242 Low confidence
Statistical Significance
0.9841
Supporting Reference Compounds
823
E-value
7660.91
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 ID75099
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available