Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-12 01:23:27 UTC |
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Update Date | 2023-02-21 17:27:15 UTC |
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HMDB ID | HMDB0039853 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3,5,6-Trichloro-2-pyridinol |
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Description | 3,5,6-Trichloro-2-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. 3,5,6-Trichloro-2-pyridinol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 3,5,6-Trichloro-2-pyridinol. |
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Structure | InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) |
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Synonyms | Value | Source |
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3,5,6-Trichloro-2-pyridin-2-one | ChEBI | 2,3,5-trichloro-6-Hydroxypyridine | HMDB | 2-Hydroxy-3,5,6-trichloropyridine | HMDB | 3,5,6 trichloro 2-Pyridinal | HMDB | 3,5,6-trichloro-2(1H)-Pyridinone | HMDB | 3,5,6-trichloro-2(1H)-Pyridone | HMDB | 3,5,6-trichloro-2-Hydroxypyridine | HMDB | 3,5,6-trichloro-2-Pyridinol sodium salt | HMDB, MeSH | 3,5,6-trichloro-2-Pyridone | HMDB | 3,5,6-Trichloropyridin-2-ol | HMDB | 3,5,6-Trichloropyridine-2-ol | HMDB | TCP | HMDB | 3,5,6-Trichloro-2-pyridinol | ChEBI |
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Chemical Formula | C5H2Cl3NO |
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Average Molecular Weight | 198.434 |
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Monoisotopic Molecular Weight | 196.920196812 |
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IUPAC Name | 3,5,6-trichloropyridin-2-ol |
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Traditional Name | 3,5,6-trichloro-2-pyridinol |
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CAS Registry Number | 6515-38-4 |
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SMILES | OC1=NC(Cl)=C(Cl)C=C1Cl |
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InChI Identifier | InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) |
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InChI Key | WCYYAQFQZQEUEN-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
- Pyridinone
- Aryl chloride
- Aryl halide
- Hydropyridine
- Heteroaromatic compound
- Lactam
- Azacycle
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen 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 | 208 - 209 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | 3.21 | 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 IndicesUnderivatizedDerivatized |
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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 - 3,5,6-Trichloro-2-pyridinol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-0900000000-a8d0dcf1238c002d710f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,5,6-Trichloro-2-pyridinol GC-MS (1 TMS) - 70eV, Positive | splash10-00di-9780000000-182bcca8f562126cdb9a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,5,6-Trichloro-2-pyridinol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,5,6-Trichloro-2-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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Experimental LC-MS/MS | LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol LC-ESI-ITFT , negative-QTOF | splash10-0002-0900000000-24319f7e7be94aa378aa | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol LC-ESI-ITFT , negative-QTOF | splash10-0002-0900000000-010b5469eb116a1f5336 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol LC-ESI-ITFT , negative-QTOF | splash10-0002-0900000000-446f93186467bb80f954 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol LC-ESI-ITFT , negative-QTOF | splash10-0002-0900000000-ca4140de2afe8e45a966 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol LC-ESI-ITFT , negative-QTOF | splash10-0002-0900000000-18690d81ddad8e55961e | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol LC-ESI-ITFT , negative-QTOF | splash10-0002-0900000000-1ba7f842ee52ab0b3545 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol LC-ESI-ITFT , negative-QTOF | splash10-0002-0900000000-446f93186467bb80f954 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol LC-ESI-ITFT , negative-QTOF | splash10-0002-0900000000-ca4140de2afe8e45a966 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol LC-ESI-ITFT , negative-QTOF | splash10-0002-0900000000-18690d81ddad8e55961e | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol LC-ESI-ITFT , negative-QTOF | splash10-0002-0900000000-97a4d92376f2feb2a410 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol 45V, Negative-QTOF | splash10-0002-0900000000-ca4140de2afe8e45a966 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol 15V, Negative-QTOF | splash10-0002-0900000000-1ba7f842ee52ab0b3545 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol 60V, Negative-QTOF | splash10-0002-0900000000-18690d81ddad8e55961e | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol 35V, Negative-QTOF | splash10-0002-0900000000-010b5469eb116a1f5336 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol 30V, Negative-QTOF | splash10-0002-0900000000-446f93186467bb80f954 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol 42V, Positive-QTOF | splash10-0002-0900000000-5ab93b4876e264f0ebeb | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol 10V, Positive-QTOF | splash10-0002-0900000000-79182d6d8562e3d1c3e6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol 20V, Positive-QTOF | splash10-0002-0900000000-737c8618e32269b9dd19 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol 40V, Positive-QTOF | splash10-03dj-9800000000-de8d0e47c3e1c02dda93 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol 10V, Negative-QTOF | splash10-0002-2900000000-a180ba0762186c9ea328 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol 20V, Negative-QTOF | splash10-0002-0900000000-7bbe890cf4245dcb94ac | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol 40V, Negative-QTOF | splash10-0007-9400000000-2b3473f74f8f8ee2fa93 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol 10V, Positive-QTOF | splash10-0002-0900000000-1866005ef66d696d94d7 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol 20V, Positive-QTOF | splash10-0002-0900000000-e18eaae99f7e77a4a1b1 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol 40V, Positive-QTOF | splash10-0a4i-3900000000-385b94ff7b932615db10 | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | 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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