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Record Information |
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| Version |
1.0 |
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| Update Date |
1/22/2018 11:54:54 AM |
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Metabolite ID | PAMDB120330 |
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Identification |
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| Name: |
cyanurate |
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| Description: | The keto tautomer of cyanuric acid. |
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Structure |
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| Synonyms: | - 1,3,5-triazine-2,4,6(1H,3H,5H)-trione
- isocyanuric acid
- Isocyanursäure
- Isozyanursäure
- s-triazine-2,4,6-trione
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Chemical Formula: |
C3H3N3O3 |
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| Average Molecular Weight: |
129.075 |
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| Monoisotopic Molecular
Weight: |
129.01744 |
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| InChI Key: |
ZFSLODLOARCGLH-UHFFFAOYSA-N |
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| InChI: | 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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| CAS
number: |
108-80-5 |
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| IUPAC Name: | 1,3,5-triazinane-2,4,6-trione |
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Traditional IUPAC Name: |
cyanuric acid |
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| SMILES: | C1(NC(NC(=O)N1)=O)=O |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of chemical entities 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. |
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Kingdom |
Chemical entities |
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| Super Class | Organic compounds |
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Class |
Organoheterocyclic compounds |
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| Sub Class | 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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Physical Properties |
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| State: |
Solid |
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| Charge: | 0 |
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Melting point: |
360 °C |
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| Experimental 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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| Predicted Properties |
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Biological Properties |
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| Cellular Locations: |
Not Available |
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| Reactions: | |
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Pathways: |
- atrazine degradation I (aerobic)P141-PWY
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Spectra |
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| Spectra: |
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References |
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| References: |
- Kaminski ZJ, Kolesinska B, Markowicz SW (2004)Synthesis and cytostatic properties of monoterpene derivatives of cyanuric and isocyanuric acids. Acta poloniae pharmaceutica 61 Suppl, Pubmed: 15909931
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| Synthesis Reference: |
Not Available |
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| Material Safety Data Sheet (MSDS) |
Download (PDF) |
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Links |
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| External Links: |
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