2,4-Dioxo-1,3-diazetidine-1,3-bis(methyl-m-phenylene) diisocyanate (CED0164710)

Record Information
Version1.0
Creation Date2026-04-04 23:36:02 UTC
Update Date2026-08-19 22:49:47 UTC
Accession NumberCHEM085178
Identification
Common Name2,4-Dioxo-1,3-diazetidine-1,3-bis(methyl-m-phenylene) diisocyanate
ClassSmall Molecule
Description
2,4-Dioxo-1,3-diazetidine-1,3-bis(methyl-m-phenylene) diisocyanate is an organic compound with the formula C18H12N4O4 and an average molecular weight of 348.32 g/mol. 2,4-Dioxo-1,3-diazetidine-1,3-bis(methyl-m-phenylene) diisocyanate belongs to the toluenes, a subclass of benzene and substituted derivatives within the organic compounds. This substance is categorized under the benzenoids superclass. It has been identified in or released from one recorded source: household cleaning and consumer products, specifically pipe accessories.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC18H12N4O4
Average Molecular Mass348.318 g/mol
Monoisotopic Mass348.086 g/mol
CAS Registry Number26747-90-0
IUPAC NameNot Available
Traditional NameNot Available
SMILESO=C=NCC1=CC(=CC=C1)N1C(=O)N(C1=O)C1=CC=CC(CN=C=O)=C1
InChI IdentifierInChI=1/C18H12N4O4/c1-11-3-5-13(7-15(11)19-9-23)21-17(25)22(18(21)26)14-6-4-12(2)16(8-14)20-10-24/h3-8H,1-2H3
InChI KeyLOCPTSFJZDIICR-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
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
2235.0Log mg/kg[1300:4000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Pyruvate carboxylase structureClick to view 3D structurePyruvate carboxylaseA0A0H3JRU9Staphylococcus aureus (strain Mu50 / ATCC 700699)Predicted (SEA)20.0072
Neutrophil elastase structureClick to view 3D structureNeutrophil elastaseP08246HumansPredicted (SEA)284.15
Click to view 3D structureBifunctional dihydrofolate reductase-thymidylate synthaseP07382Leishmania majorPredicted (SEA)61.423
Dihydrofolate reductase structureClick to view 3D structureDihydrofolate reductaseP00378Gallus gallusPredicted (SEA)61.968
Dihydrofolate reductase structureClick to view 3D structureDihydrofolate reductaseP0ABQ4Escherichia coli (strain K12)Predicted (SEA)184.191
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)3893.55
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)3585.27
Dihydrofolate reductase structureClick to view 3D structureDihydrofolate reductaseP00381Lactobacillus caseiPredicted (SEA)217.433
Trace amine-associated receptor 1 structureClick to view 3D structureTrace amine-associated receptor 1Q96RJ0HumansPredicted (SEA)608.158
Click to view 3D structureD(2) dopamine receptorP61169RatPredicted (SEA)2738.42
Monoglyceride lipase structureClick to view 3D structureMonoglyceride lipaseQ99685HumansPredicted (SEA)807.219
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)4195.37
Macrophage migration inhibitory factor structureClick to view 3D structureMacrophage migration inhibitory factorP14174HumansPredicted (SEA)81.2746
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)4491.35
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)3689.27
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)3751.4
Regulator of G-protein signaling 8 structureClick to view 3D structureRegulator of G-protein signaling 8P57771HumansPredicted (SEA)60.0218
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)2283.63
Dedicator of cytokinesis protein 5 structureClick to view 3D structureDedicator of cytokinesis protein 5Q9H7D0HumansPredicted (SEA)126.038
Click to view 3D structureTelomerase reverse transcriptaseQ673L6Rattus norvegicusPredicted (SEA)47.488
D(4) dopamine receptor structureClick to view 3D structureD(4) dopamine receptorP21917HumansPredicted (SEA)3687.8
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)1573.25
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)3515.67
Cathepsin G structureClick to view 3D structureCathepsin GP08311HumansPredicted (SEA)630.345
5-hydroxytryptamine receptor 7 structureClick to view 3D structure5-hydroxytryptamine receptor 7P34969HumansPredicted (SEA)3825.35
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available