Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 21:21:59 UTC |
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Update Date | 2021-09-26 22:51:46 UTC |
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HMDB ID | HMDB0244186 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1,3,5-Triazine-2,4(1H,3H)-dione |
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Description | 1,3,5-Triazine-2,4(1H,3H)-dione, also known as 5-azauracil, belongs to the class of organic compounds known as triazinones. Triazinones are compounds containing a triazine ring which bears a ketone group a carbon atom. Based on a literature review a significant number of articles have been published on 1,3,5-Triazine-2,4(1H,3H)-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,3,5-triazine-2,4(1h,3h)-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,3,5-Triazine-2,4(1H,3H)-dione is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/C3H3N3O2/c7-2-4-1-5-3(8)6-2/h1H,(H2,4,5,6,7,8) |
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Synonyms | Value | Source |
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5-Azauracil | HMDB |
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Chemical Formula | C3H3N3O2 |
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Average Molecular Weight | 113.076 |
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Monoisotopic Molecular Weight | 113.022526349 |
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IUPAC Name | 1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione |
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Traditional Name | oxaidin |
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CAS Registry Number | Not Available |
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SMILES | O=C1NC=NC(=O)N1 |
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InChI Identifier | InChI=1S/C3H3N3O2/c7-2-4-1-5-3(8)6-2/h1H,(H2,4,5,6,7,8) |
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InChI Key | GEWRKGDRYZIFNP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as triazinones. Triazinones are compounds containing a triazine ring which bears a ketone group a carbon atom. |
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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 | Triazinones |
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Direct Parent | Triazinones |
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Alternative Parents | |
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Substituents | - Triazinone
- 1,3,5-triazine
- Heteroaromatic compound
- Urea
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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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 | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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1,3,5-Triazine-2,4(1H,3H)-dione | O=C1NC=NC(=O)N1 | 2319.7 | Standard polar | 33892256 | 1,3,5-Triazine-2,4(1H,3H)-dione | O=C1NC=NC(=O)N1 | 1457.4 | Standard non polar | 33892256 | 1,3,5-Triazine-2,4(1H,3H)-dione | O=C1NC=NC(=O)N1 | 1718.9 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1,3,5-Triazine-2,4(1H,3H)-dione,1TMS,isomer #1 | C[Si](C)(C)N1C=NC(=O)[NH]C1=O | 1552.0 | Semi standard non polar | 33892256 | 1,3,5-Triazine-2,4(1H,3H)-dione,1TMS,isomer #1 | C[Si](C)(C)N1C=NC(=O)[NH]C1=O | 1577.4 | Standard non polar | 33892256 | 1,3,5-Triazine-2,4(1H,3H)-dione,1TMS,isomer #1 | C[Si](C)(C)N1C=NC(=O)[NH]C1=O | 2083.9 | Standard polar | 33892256 | 1,3,5-Triazine-2,4(1H,3H)-dione,1TMS,isomer #2 | C[Si](C)(C)N1C(=O)N=C[NH]C1=O | 1435.6 | Semi standard non polar | 33892256 | 1,3,5-Triazine-2,4(1H,3H)-dione,1TMS,isomer #2 | C[Si](C)(C)N1C(=O)N=C[NH]C1=O | 1542.9 | Standard non polar | 33892256 | 1,3,5-Triazine-2,4(1H,3H)-dione,1TMS,isomer #2 | C[Si](C)(C)N1C(=O)N=C[NH]C1=O | 2079.0 | Standard polar | 33892256 | 1,3,5-Triazine-2,4(1H,3H)-dione,2TMS,isomer #1 | C[Si](C)(C)N1C=NC(=O)N([Si](C)(C)C)C1=O | 1638.4 | Semi standard non polar | 33892256 | 1,3,5-Triazine-2,4(1H,3H)-dione,2TMS,isomer #1 | C[Si](C)(C)N1C=NC(=O)N([Si](C)(C)C)C1=O | 1685.5 | Standard non polar | 33892256 | 1,3,5-Triazine-2,4(1H,3H)-dione,2TMS,isomer #1 | C[Si](C)(C)N1C=NC(=O)N([Si](C)(C)C)C1=O | 1903.5 | Standard polar | 33892256 | 1,3,5-Triazine-2,4(1H,3H)-dione,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C=NC(=O)[NH]C1=O | 1814.1 | Semi standard non polar | 33892256 | 1,3,5-Triazine-2,4(1H,3H)-dione,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C=NC(=O)[NH]C1=O | 1796.7 | Standard non polar | 33892256 | 1,3,5-Triazine-2,4(1H,3H)-dione,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C=NC(=O)[NH]C1=O | 2176.9 | Standard polar | 33892256 | 1,3,5-Triazine-2,4(1H,3H)-dione,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C(=O)N=C[NH]C1=O | 1702.0 | Semi standard non polar | 33892256 | 1,3,5-Triazine-2,4(1H,3H)-dione,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C(=O)N=C[NH]C1=O | 1766.6 | Standard non polar | 33892256 | 1,3,5-Triazine-2,4(1H,3H)-dione,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C(=O)N=C[NH]C1=O | 2140.3 | Standard polar | 33892256 | 1,3,5-Triazine-2,4(1H,3H)-dione,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C=NC(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2006.4 | Semi standard non polar | 33892256 | 1,3,5-Triazine-2,4(1H,3H)-dione,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C=NC(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2094.3 | Standard non polar | 33892256 | 1,3,5-Triazine-2,4(1H,3H)-dione,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C=NC(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2042.6 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 1,3,5-Triazine-2,4(1H,3H)-dione GC-MS (Non-derivatized) - 70eV, Positive | splash10-03dl-9500000000-0b914942a7c196e1bc9a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,3,5-Triazine-2,4(1H,3H)-dione GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | 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 - 1,3,5-Triazine-2,4(1H,3H)-dione 10V, Positive-QTOF | splash10-03di-0900000000-f18aad5050ed43d6eafc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3,5-Triazine-2,4(1H,3H)-dione 20V, Positive-QTOF | splash10-03di-2900000000-42fb61f45144da9954e9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3,5-Triazine-2,4(1H,3H)-dione 40V, Positive-QTOF | splash10-00kf-9000000000-55cf357c682eb9ed08e1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3,5-Triazine-2,4(1H,3H)-dione 10V, Negative-QTOF | splash10-0006-9400000000-9cc9afa8314d07792976 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3,5-Triazine-2,4(1H,3H)-dione 20V, Negative-QTOF | splash10-0006-9000000000-90726b17dc36e29c5299 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3,5-Triazine-2,4(1H,3H)-dione 40V, Negative-QTOF | splash10-0006-9000000000-d31b20ce93d079b40525 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
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