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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:44:31 UTC
Update Date2023-02-21 17:29:00 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?1677000540
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 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
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
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point360 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+124.43131661259
DarkChem[M-H]-121.3131661259
DeepCCS[M+H]+123.79130932474
DeepCCS[M-H]-120.22430932474
DeepCCS[M-2H]-157.68930932474
DeepCCS[M+Na]+132.62930932474
AllCCS[M+H]+129.032859911
AllCCS[M+H-H2O]+124.432859911
AllCCS[M+NH4]+133.432859911
AllCCS[M+Na]+134.632859911
AllCCS[M-H]-119.032859911
AllCCS[M+Na-2H]-121.232859911
AllCCS[M+HCOO]-123.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cyanuric acidOC1=NC(O)=NC(O)=N13387.6Standard polar33892256
Cyanuric acidOC1=NC(O)=NC(O)=N11986.0Standard non polar33892256
Cyanuric acidOC1=NC(O)=NC(O)=N11407.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cyanuric acid,1TMS,isomer #1C[Si](C)(C)OC1=NC(O)=NC(O)=N11702.4Semi standard non polar33892256
Cyanuric acid,2TMS,isomer #1C[Si](C)(C)OC1=NC(O)=NC(O[Si](C)(C)C)=N11624.5Semi standard non polar33892256
Cyanuric acid,3TMS,isomer #1C[Si](C)(C)OC1=NC(O[Si](C)(C)C)=NC(O[Si](C)(C)C)=N11595.0Semi standard non polar33892256
Cyanuric acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC(O)=NC(O)=N11941.0Semi standard non polar33892256
Cyanuric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC(O)=NC(O[Si](C)(C)C(C)(C)C)=N11982.3Semi standard non polar33892256
Cyanuric acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC(O[Si](C)(C)C(C)(C)C)=NC(O[Si](C)(C)C(C)(C)C)=N12171.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Cyanuric acid EI-B (Non-derivatized)splash10-004i-4900000000-61ecfa8dc257368438602017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cyanuric acid EI-B (Non-derivatized)splash10-004i-4900000000-61ecfa8dc257368438602018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyanuric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-2900000000-e0493eb157ae373e06af2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyanuric acid GC-MS (3 TMS) - 70eV, Positivesplash10-00e9-9355000000-d475ee0111dcb61d47782017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyanuric acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyanuric acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-002f-9500000000-a4aa26c95f8fef9c82d42014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanuric acid 10V, Positive-QTOFsplash10-001i-0900000000-0d99cf3c1a3690dbd6a62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanuric acid 20V, Positive-QTOFsplash10-001i-5900000000-fbc75c854286d676b78c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanuric acid 40V, Positive-QTOFsplash10-0006-9100000000-c99fb76654fd81d511142016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanuric acid 10V, Negative-QTOFsplash10-000i-9000000000-3409bbee158cd9014a922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanuric acid 20V, Negative-QTOFsplash10-0006-9000000000-d448f5467302b8fc30822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanuric acid 40V, Negative-QTOFsplash10-0006-9000000000-fe35310d6ce849fb2d012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanuric acid 10V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanuric acid 20V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanuric acid 40V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanuric acid 10V, Positive-QTOFsplash10-001i-1900000000-ac175bb2b4d3dd57b5442021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanuric acid 20V, Positive-QTOFsplash10-001u-9600000000-4e031134f5402bad43712021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanuric acid 40V, Positive-QTOFsplash10-014i-9000000000-6ec906433ed71fbfa1342021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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
FooDB 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1232211
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available