Record Information
Version1.0
Creation Date2016-05-19 04:48:59 UTC
Update Date2016-11-09 01:15:12 UTC
Accession NumberCHEM015344
Identification
Common Name1,3,5-Trichloroisocyanuric acid
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
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
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-2ca2e6ba7fea95062d39Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-2ca2e6ba7fea95062d39Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0090000000-2ca2e6ba7fea95062d39Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-b9826797ef2b8196680eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090000000-b9826797ef2b8196680eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0090000000-b9826797ef2b8196680eSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
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 ReferencesNot Available