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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:44:31 UTC
Update Date2019-01-11 20:01:58 UTC
HMDB IDHMDB0041861
Secondary Accession Numbers
  • HMDB41861
Metabolite Identification
Common NameCyanuric acid
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.
Structure
Data?1547236918
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 saltMeSH
Cyanuric acid, monosodium saltMeSH
Cyanuric acid, sodium saltMeSH
Cyanuric acid, trisodium saltMeSH
Cyanuric acid, cupric ammonia (+2) saltMeSH
Cyanuric acid, potassium saltMeSH
Cyanuric acid, monopotassium saltMeSH
Chemical FormulaC3H3N3O3
Average Molecular Weight129.0742
Monoisotopic Molecular Weight129.017440977
IUPAC Name1,3,5-triazine-2,4,6-triol
Traditional Namecyanuric acid
CAS Registry Number108-80-5
SMILES
OC1=NC(O)=NC(O)=N1
InChI Identifier
InChI=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
DescriptionThis compound belongs to the class of organic compounds known as 1,3,5-triazines. These 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
Ontology
Role

Environmental role:

Biological role:

Indirect biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point360 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-4900000000-61ecfa8dc25736843860JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-4900000000-61ecfa8dc25736843860JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-2900000000-e0493eb157ae373e06afJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-00e9-9355000000-d475ee0111dcb61d4778JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-0d99cf3c1a3690dbd6a6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-5900000000-fbc75c854286d676b78cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-c99fb76654fd81d51114JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-3409bbee158cd9014a92JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-d448f5467302b8fc3082JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-fe35310d6ce849fb2d01JSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-002f-9500000000-a4aa26c95f8fef9c82d4JSpectraViewer | MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID7668
KEGG Compound IDC06554
BioCyc IDCYANURIC-ACID
BiGG IDNot Available
Wikipedia LinkCyanuric acid
METLIN IDNot Available
PubChem Compound7956
PDB IDNot Available
ChEBI ID17696
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available