1,3,5-Trichloroisocyanuric acid (CED0039843)

Record Information
Version1.0
Creation Date2016-05-19 04:48:59 UTC
Update Date2026-08-22 12:21:02 UTC
Accession NumberCHEM015344
Identification
Common Name1,3,5-Trichloroisocyanuric acid
ClassSmall Molecule
Description
1,3,5-Trichloroisocyanuric acid (C3Cl3N3O3) is an organic compound with an average molecular weight of 232.40 g/mol. 1,3,5-Trichloroisocyanuric acid belongs to the triazinones, a subclass of triazines within the organic compounds. Industrially, this organoheterocyclic compound is utilized as a bleaching agent. The compound is identified in 22 recorded sources. Within the category of household cleaning and consumer products, it is found in bleaching agents, soap detergents, soap dispensers, perfumes within detergents and soaps, and non electric simulated smoking devices. It is also released from electrical and electronic equipment, including amplifiers, communication cables or conductors, electric hearing aids, electrically stimulated smoking devices, and conductors or conductive bodies characterised by the conductive materials, among five other sources. In agriculture and land management, it is used in pesticides. Furthermore, it is associated with food, food processing and cookware, specifically in the processing of meats, food preservation, the preparation of malt, the preparation of wort, and fermentation processes for beer. Recorded exposure routes for 1,3,5-Trichloroisocyanuric acid include oral and inhalation.
Contaminant Type
  • Pesticide
Chemical Structure
Synonyms
ValueSource
1,3,5-Trichloro-1,3,5-triazine-2,4,6(1H,3H,5H)-trioneChEBI
SymcloseneChEBI
Trichlorocyanuric acidChEBI
Trichloroiminocyanuric acidChEBI
Trichloroisocyanuric acidChEBI
TrichlorocyanateGenerator
Trichlorocyanic acidGenerator
TrichloroiminocyanateGenerator
Trichloroiminocyanic acidGenerator
TrichloroisocyanateGenerator
Trichloroisocyanic acidGenerator
Chemical FormulaC3Cl3N3O3
Average Molecular Mass232.400 g/mol
Monoisotopic Mass230.901 g/mol
CAS Registry Number87-90-1
IUPAC Nametrichloro-1,3,5-triazinane-2,4,6-trione
Traditional Nametrichloroisocyanuric acid
SMILESClN1C(=O)N(Cl)C(=O)N(Cl)C1=O
InChI IdentifierInChI=1S/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11
InChI KeyYRIZYWQGELRKNT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triazinones. Triazinones are compounds containing a triazine ring which bears a ketone group a carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazines
Sub ClassTriazinones
Direct ParentTriazinones
Alternative Parents
Substituents
  • Triazinone
  • 1,3,5-triazine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.032 g/LALOGPS
logP-1.5ALOGPS
logP1.25ChemAxon
logS-3.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area60.93 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.74 m³·mol⁻¹ChemAxon
Polarizability16.31 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0090000000-2ca2e6ba7fea95062d39Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0090000000-2ca2e6ba7fea95062d39Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0090000000-2ca2e6ba7fea95062d39Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0090000000-b9826797ef2b8196680eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0090000000-b9826797ef2b8196680eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0090000000-b9826797ef2b8196680eNot 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
583.0Log mg/kg[330:1000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
7PesticidesAgriculture & land managementNot Available
10InsecticidesAgriculture & land managementNot Available
233BrushesPersonal care & cosmeticsNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
531RelaysElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
547Preparation Of MaltFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
564Soap DispensersHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
583Anchoring EquipmentMarine, shipping & aquacultureNot Available
584BuoysMarine, shipping & aquacultureNot Available
596AcaricidesAgriculture & land managementNot Available
597ChemosterilantsAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
632ApparelTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
663Sanitary EquipmentWastewater, sanitation & biosolidsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)4404.4
Cholinesterase structureClick to view 3D structureCholinesteraseP06276HumansPredicted (SEA)3749.84
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)932.011
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)855.641
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)5427.18
Click to view 3D structureLiver carboxylesterase 1P12337Oryctolagus cuniculusPredicted (SEA)224.829
Protein mono-ADP-ribosyltransferase PARP10 structureClick to view 3D structureProtein mono-ADP-ribosyltransferase PARP10Q53GL7HumansPredicted (SEA)3985.88
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)6931.31
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)6934.96
Protein mono-ADP-ribosyltransferase PARP14 structureClick to view 3D structureProtein mono-ADP-ribosyltransferase PARP14Q460N5HumansPredicted (SEA)4776.28
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)7257.81
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)7065.28
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)7297.98
Click to view 3D structureRegulator of G-protein signaling 4P49798HumansPredicted (SEA)366.281
Protein mono-ADP-ribosyltransferase PARP15 structureClick to view 3D structureProtein mono-ADP-ribosyltransferase PARP15Q460N3HumansPredicted (SEA)4486.29
Protein mono-ADP-ribosyltransferase PARP16 structureClick to view 3D structureProtein mono-ADP-ribosyltransferase PARP16Q8N5Y8HumansPredicted (SEA)3181.62
Click to view 3D structureAdenosine receptor A1P25099Rattus norvegicusPredicted (SEA)6728.59
Adenosine receptor A2b structureClick to view 3D structureAdenosine receptor A2bP29275HumansPredicted (SEA)7135.74
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)7217.4
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)7688.23
Click to view 3D structureAdenosine receptor A2aP30543Rattus norvegicusPredicted (SEA)6770.16
Protein mono-ADP-ribosyltransferase PARP12 structureClick to view 3D structureProtein mono-ADP-ribosyltransferase PARP12Q9H0J9HumansPredicted (SEA)4688.08
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)7350.76
Adenosine receptor A2a structureClick to view 3D structureAdenosine receptor A2aP29274HumansPredicted (SEA)7569.75
Click to view 3D structureAdenosine receptor A2aP46616Cavia porcellusPredicted (SEA)1984.07
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 ID33015
PubChem Compound ID6909
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References