Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-13 11:44:31 UTC |
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Update Date | 2023-02-21 17:29:00 UTC |
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HMDB ID | HMDB0041861 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Cyanuric acid |
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Description | Because 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. |
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Structure | InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9) |
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Synonyms | Value | Source |
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1,3,5-Triazine-2,4,6(1H,3H,5H)-trione | ChEBI | Isocyanursaeure | ChEBI | Isozyanursaeure | ChEBI | S-Triazine-2,4,6-trione | ChEBI | Cyanate | Generator | Cyanic acid | Generator | 1,3,5-Triazin-2,4,6-triol | HMDB | 1,3,5-Triazine-2,4, 6(1H,3H,5H)-trione | HMDB | 1,3,5-Triazine-2,4,6-triol | HMDB | 1,3,5-Triazine-2,4,6-triol (acd/name 4.0) | HMDB | 2,4,6-Triazinetrione | HMDB | 2,4,6-Trihydroxy-1,3,5-triazine | HMDB | 2,4,6-Trihydroxy-S-triazine | HMDB | 2,4,6-Trihydroxytriazine | HMDB | 2,4,6-Trioxohexahydro-1,3,5-triazine | HMDB | 5-Azabarbituric acid | HMDB | Cyanurate | HMDB | Cyanursaure | HMDB | Isocyanurate acid | HMDB | Isocyanuric acid | HMDB | Kyselina kyanurova | HMDB | Pseudocyanuric acid | HMDB | S-2,4,6-Triazinetriol | HMDB | S-Triazine-2,4,6(1H,3H,5H)-trione | HMDB | S-Triazine-2,4,6-triol | HMDB | S-Triazinetriol | HMDB | S-Triazinetrione | HMDB | Sym-triazine-2,4,6-triol | HMDB | Sym-triazinetriol | HMDB | Symclosene | HMDB | Triazine-2,4,6-triol | HMDB | Tricarbimide | HMDB | Trichloroisocyanuric acid | HMDB | Tricyanic acid | HMDB | Trihydroxycyanidine | HMDB | Zyanursaure | HMDB | Cyanuric acid, disodium salt | HMDB | Cyanuric acid, monosodium salt | HMDB | Cyanuric acid, sodium salt | HMDB | Cyanuric acid, trisodium salt | HMDB | Cyanuric acid, cupric ammonia (+2) salt | HMDB | Cyanuric acid, potassium salt | HMDB | Cyanuric acid, monopotassium salt | HMDB | Isocyanate | HMDB | Isocyanic acid | HMDB | Cyanuric acid | MeSH |
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Chemical Formula | C3H3N3O3 |
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Average Molecular Weight | 129.0742 |
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Monoisotopic Molecular Weight | 129.017440977 |
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IUPAC Name | 1,3,5-triazine-2,4,6-triol |
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Traditional Name | cyanuric acid |
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CAS Registry Number | 108-80-5 |
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SMILES | OC1=NC(O)=NC(O)=N1 |
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InChI Identifier | InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9) |
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InChI Key | ZFSLODLOARCGLH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Triazines |
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Sub Class | 1,3,5-triazines |
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Direct Parent | 1,3,5-triazines |
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Alternative Parents | |
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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
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 360 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 2 mg/mL at 25 °C | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Cyanuric acid,1TMS,isomer #1 | C[Si](C)(C)OC1=NC(O)=NC(O)=N1 | 1702.4 | Semi standard non polar | 33892256 | Cyanuric acid,2TMS,isomer #1 | C[Si](C)(C)OC1=NC(O)=NC(O[Si](C)(C)C)=N1 | 1624.5 | Semi standard non polar | 33892256 | Cyanuric acid,3TMS,isomer #1 | C[Si](C)(C)OC1=NC(O[Si](C)(C)C)=NC(O[Si](C)(C)C)=N1 | 1595.0 | Semi standard non polar | 33892256 | Cyanuric acid,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=NC(O)=NC(O)=N1 | 1941.0 | Semi standard non polar | 33892256 | Cyanuric acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=NC(O)=NC(O[Si](C)(C)C(C)(C)C)=N1 | 1982.3 | Semi standard non polar | 33892256 | Cyanuric acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=NC(O[Si](C)(C)C(C)(C)C)=NC(O[Si](C)(C)C(C)(C)C)=N1 | 2171.2 | Semi standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - Cyanuric acid EI-B (Non-derivatized) | splash10-004i-4900000000-61ecfa8dc25736843860 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Cyanuric acid EI-B (Non-derivatized) | splash10-004i-4900000000-61ecfa8dc25736843860 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cyanuric acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-2900000000-e0493eb157ae373e06af | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cyanuric acid GC-MS (3 TMS) - 70eV, Positive | splash10-00e9-9355000000-d475ee0111dcb61d4778 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cyanuric acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cyanuric acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-002f-9500000000-a4aa26c95f8fef9c82d4 | 2014-09-20 | Not Available | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyanuric acid 10V, Positive-QTOF | splash10-001i-0900000000-0d99cf3c1a3690dbd6a6 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyanuric acid 20V, Positive-QTOF | splash10-001i-5900000000-fbc75c854286d676b78c | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyanuric acid 40V, Positive-QTOF | splash10-0006-9100000000-c99fb76654fd81d51114 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyanuric acid 10V, Negative-QTOF | splash10-000i-9000000000-3409bbee158cd9014a92 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyanuric acid 20V, Negative-QTOF | splash10-0006-9000000000-d448f5467302b8fc3082 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyanuric acid 40V, Negative-QTOF | splash10-0006-9000000000-fe35310d6ce849fb2d01 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyanuric acid 10V, Negative-QTOF | splash10-0006-9000000000-90726b17dc36e29c5299 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyanuric acid 20V, Negative-QTOF | splash10-0006-9000000000-90726b17dc36e29c5299 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyanuric acid 40V, Negative-QTOF | splash10-0006-9000000000-90726b17dc36e29c5299 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyanuric acid 10V, Positive-QTOF | splash10-001i-1900000000-ac175bb2b4d3dd57b544 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyanuric acid 20V, Positive-QTOF | splash10-001u-9600000000-4e031134f5402bad4371 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyanuric acid 40V, Positive-QTOF | splash10-014i-9000000000-6ec906433ed71fbfa134 | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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