Cyanuric acid (CHEM003497)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2014-08-29 06:51:46 UTC
Update Date2016-11-09 01:09:09 UTC
Accession NumberCHEM003497
Identification
Common NameCyanuric acid
ClassSmall Molecule
DescriptionBecause of their trifunctionality, CYA is a precursor to crosslinking agents, especially for polyurethane resins. Cyanuric acid or 1,3,5-triazine-2,4,6-triol is a chemical compound with the formula (CNOH)3. Like many industrially useful chemicals, this triazine has many synonyms. This white, odorless solid finds use as a precursor or a component of bleaches, disinfectants, and herbicides. In 1997, worldwide production was 160 million kilograms.
Contaminant Sources
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Disinfectant
  • Herbicide
  • Household Toxin
  • Industrial/Workplace Toxin
  • Metabolite
  • Organic Compound
  • Pesticide
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,3,5-Triazine-2,4,6(1H,3H,5H)-trioneChEBI
IsocyanursaeureChEBI
IsozyanursaeureChEBI
S-Triazine-2,4,6-trioneChEBI
CyanateGenerator
Cyanic acidGenerator
1,3,5-Triazin-2,4,6-triolHMDB
1,3,5-Triazine-2,4, 6(1H,3H,5H)-trioneHMDB
1,3,5-Triazine-2,4,6-triolHMDB
1,3,5-Triazine-2,4,6-triol (acd/name 4.0)HMDB
2,4,6-TriazinetrioneHMDB
2,4,6-Trihydroxy-1,3,5-triazineHMDB
2,4,6-Trihydroxy-S-triazineHMDB
2,4,6-TrihydroxytriazineHMDB
2,4,6-Trioxohexahydro-1,3,5-triazineHMDB
5-Azabarbituric acidHMDB
CyanurateHMDB
CyanursaureHMDB
Isocyanurate acidHMDB
Isocyanuric acidHMDB
Kyselina kyanurovaHMDB
Pseudocyanuric acidHMDB
S-2,4,6-TriazinetriolHMDB
S-Triazine-2,4,6(1H,3H,5H)-trioneHMDB
S-Triazine-2,4,6-triolHMDB
S-TriazinetriolHMDB
S-TriazinetrioneHMDB
Sym-triazine-2,4,6-triolHMDB
Sym-triazinetriolHMDB
SymcloseneHMDB
Triazine-2,4,6-triolHMDB
TricarbimideHMDB
Trichloroisocyanuric acidHMDB
Tricyanic acidHMDB
TrihydroxycyanidineHMDB
ZyanursaureHMDB
Cyanuric acid, disodium saltHMDB
Cyanuric acid, monosodium saltHMDB
Cyanuric acid, sodium saltHMDB
Cyanuric acid, trisodium saltHMDB
Cyanuric acid, cupric ammonia (+2) saltHMDB
Cyanuric acid, potassium saltHMDB
Cyanuric acid, monopotassium saltHMDB
IsocyanateHMDB
Isocyanic acidHMDB
Cyanuric acidMeSH
Chemical FormulaC3H3N3O3
Average Molecular Mass129.074 g/mol
Monoisotopic Mass129.017 g/mol
CAS Registry Number108-80-5
IUPAC Name1,3,5-triazine-2,4,6-triol
Traditional Namecyanuric acid
SMILESOC1=NC(O)=NC(O)=N1
InChI IdentifierInChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)
InChI KeyZFSLODLOARCGLH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,3,5-triazines. 1,3,5-triazines are compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 3, and 5.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazines
Sub Class1,3,5-triazines
Direct Parent1,3,5-triazines
Alternative Parents
Substituents
  • 1,3,5-triazine
  • Heteroaromatic compound
  • Azacycle
  • Polyol
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological Roles
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting Point360°C
Boiling PointNot Available
Solubility2 mg/mL at 25°C
Predicted Properties
PropertyValueSource
Water Solubility27.3 g/LALOGPS
logP-0.53ALOGPS
logP0.98ChemAxon
logS-0.67ALOGPS
pKa (Strongest Acidic)13.59ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area99.36 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.3 m³·mol⁻¹ChemAxon
Polarizability9.94 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-4900000000-61ecfa8dc25736843860Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-4900000000-61ecfa8dc25736843860Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-2900000000-e0493eb157ae373e06afSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-00e9-9355000000-d475ee0111dcb61d4778Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-0d99cf3c1a3690dbd6a6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-5900000000-fbc75c854286d676b78cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-c99fb76654fd81d51114Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-3409bbee158cd9014a92Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-d448f5467302b8fc3082Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-fe35310d6ce849fb2d01Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-90726b17dc36e29c5299Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-90726b17dc36e29c5299Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-90726b17dc36e29c5299Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1900000000-ac175bb2b4d3dd57b544Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001u-9600000000-4e031134f5402bad4371Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-6ec906433ed71fbfa134Spectrum
MSMass Spectrum (Electron Ionization)splash10-002f-9500000000-a4aa26c95f8fef9c82d4Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesThis is a man-made compound that is used as a pesticide.
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0041861
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCYANURIC-ACID
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkCyanuric acid
Chemspider ID7668
ChEBI ID17696
PubChem Compound ID7956
Kegg Compound IDC06554
YMDB IDNot Available
ECMDB IDM2MDB004758
References
Synthesis ReferenceNot Available
MSDSLink
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15909931