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 22:30:23 UTC |
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Update Date | 2021-09-26 22:53:54 UTC |
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HMDB ID | HMDB0245437 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2,3,5,6-Tetrachloro-4-pyridinol |
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Description | 2,3,5,6-Tetrachloro-4-pyridinol belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom. Based on a literature review very few articles have been published on 2,3,5,6-Tetrachloro-4-pyridinol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3,5,6-tetrachloro-4-pyridinol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3,5,6-Tetrachloro-4-pyridinol 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 | ClC1=C(Cl)C(=O)C(Cl)=C(Cl)N1 InChI=1S/C5HCl4NO/c6-1-3(11)2(7)5(9)10-4(1)8/h(H,10,11) |
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Synonyms | Value | Source |
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2,3,5,6-Tetrachloro-4-pyridinol sodium salt | HMDB |
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Chemical Formula | C5HCl4NO |
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Average Molecular Weight | 232.87 |
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Monoisotopic Molecular Weight | 230.8812245 |
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IUPAC Name | 2,3,5,6-tetrachloro-1,4-dihydropyridin-4-one |
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Traditional Name | 2,3,5,6-tetrachloro-1H-pyridin-4-one |
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CAS Registry Number | Not Available |
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SMILES | ClC1=C(Cl)C(=O)C(Cl)=C(Cl)N1 |
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InChI Identifier | InChI=1S/C5HCl4NO/c6-1-3(11)2(7)5(9)10-4(1)8/h(H,10,11) |
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InChI Key | RURNAQBVEXFRFC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyridines and derivatives |
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Sub Class | Halopyridines |
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Direct Parent | Polyhalopyridines |
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Alternative Parents | |
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Substituents | - Polyhalopyridine
- Dihydropyridine
- 2-halopyridine
- Aryl chloride
- Aryl halide
- Hydropyridine
- Heteroaromatic compound
- Vinylogous amide
- Vinylogous halide
- Cyclic ketone
- Azacycle
- Organic nitrogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2,3,5,6-Tetrachloro-4-pyridinol,1TMS,isomer #1 | C[Si](C)(C)N1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl | 1820.2 | Semi standard non polar | 33892256 | 2,3,5,6-Tetrachloro-4-pyridinol,1TMS,isomer #1 | C[Si](C)(C)N1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl | 1760.9 | Standard non polar | 33892256 | 2,3,5,6-Tetrachloro-4-pyridinol,1TMS,isomer #1 | C[Si](C)(C)N1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl | 2019.1 | Standard polar | 33892256 | 2,3,5,6-Tetrachloro-4-pyridinol,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl | 2034.0 | Semi standard non polar | 33892256 | 2,3,5,6-Tetrachloro-4-pyridinol,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl | 1976.8 | Standard non polar | 33892256 | 2,3,5,6-Tetrachloro-4-pyridinol,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl | 2119.4 | 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 - 2,3,5,6-Tetrachloro-4-pyridinol GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-1090000000-306a6261cf0bb7203032 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3,5,6-Tetrachloro-4-pyridinol 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 - 2,3,5,6-Tetrachloro-4-pyridinol 10V, Positive-QTOF | splash10-001i-0090000000-d53804a28c7944c09744 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5,6-Tetrachloro-4-pyridinol 20V, Positive-QTOF | splash10-001i-0090000000-d53804a28c7944c09744 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5,6-Tetrachloro-4-pyridinol 40V, Positive-QTOF | splash10-001i-0090000000-d53804a28c7944c09744 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5,6-Tetrachloro-4-pyridinol 10V, Negative-QTOF | splash10-004i-0090000000-7c77697be7b47675aa6b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5,6-Tetrachloro-4-pyridinol 20V, Negative-QTOF | splash10-004i-0090000000-7c77697be7b47675aa6b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5,6-Tetrachloro-4-pyridinol 40V, Negative-QTOF | splash10-004i-0090000000-7c77697be7b47675aa6b | 2021-10-12 | Wishart Lab | View Spectrum |
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