Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 21:37:58 UTC |
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Update Date | 2021-09-26 23:16:32 UTC |
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HMDB ID | HMDB0259159 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Triazophos |
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Description | triazophos, also known as hostathion or methoxone, belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group. Based on a literature review a significant number of articles have been published on triazophos. This compound has been identified in human blood as reported by (PMID: 31557052 ). Triazophos is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Triazophos 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 | CCOP(=S)(OCC)OC1=NN(C=N1)C1=CC=CC=C1 InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 |
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Synonyms | Value | Source |
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1-Phenyl-1,2,4-triazolyl-3-(O,O-diethylthionophosphate) | ChEBI | Hostathion | ChEBI | Methoxone | ChEBI | O,O-Diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) thiophosphate | ChEBI | Phosphorothioic acid, O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) ester | ChEBI | Triazofos | ChEBI | 1-Phenyl-1,2,4-triazolyl-3-(O,O-diethylthionophosphoric acid) | Generator | O,O-Diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) thiophosphoric acid | Generator | Phosphorothioate, O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) ester | Generator | Diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulphanylidene-$l^{5}-phosphane | Generator | 1-Phenyl-3-(O,O-diethylthiophosphoryl)-1,2,4- triazole | MeSH | Triazophos | MeSH |
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Chemical Formula | C12H16N3O3PS |
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Average Molecular Weight | 313.31 |
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Monoisotopic Molecular Weight | 313.064999559 |
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IUPAC Name | O,O-diethyl O-1-phenyl-1H-1,2,4-triazol-3-yl phosphorothioate |
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Traditional Name | triazophos |
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CAS Registry Number | Not Available |
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SMILES | CCOP(=S)(OCC)OC1=NN(C=N1)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 |
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InChI Key | AMFGTOFWMRQMEM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azoles |
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Sub Class | Triazoles |
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Direct Parent | Phenyl-1,2,4-triazoles |
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Alternative Parents | |
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Substituents | - Phenyl-1,2,4-triazole
- Aryl thiophosphate
- Thiophosphate triester
- Monocyclic benzene moiety
- Thiophosphoric acid ester
- Benzenoid
- Organic thiophosphoric acid or derivatives
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen 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 | 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 IndicesUnderivatized |
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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 - Triazophos GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ap0-1690000000-76f246d40827fec3c055 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Triazophos 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 - Triazophos 15V, Positive-QTOF | splash10-03di-0519000000-0afa8c304e3ddea5705f | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Triazophos 75V, Positive-QTOF | splash10-03xr-2900000000-eea6a606160a28b26da2 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Triazophos 90V, Positive-QTOF | splash10-02tc-5900000000-86c2bd3e4e94ea707a8c | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Triazophos 30V, Positive-QTOF | splash10-03di-0900000000-daccb74f0194a418e0d1 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Triazophos 15V, Positive-QTOF | splash10-03di-0519000000-017a893743eafe4ea90a | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Triazophos 45V, Positive-QTOF | splash10-03di-0900000000-fb34435b01e06b7457ec | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Triazophos 60V, Positive-QTOF | splash10-03di-0900000000-cd2bce7d6a7c054b78af | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Triazophos 90V, Positive-QTOF | splash10-02tc-5900000000-eaa1f2feb222e10960d5 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Triazophos 10V, Positive-QTOF | splash10-03di-2597000000-0496bade75778af59af7 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Triazophos 20V, Positive-QTOF | splash10-0a4i-3940000000-6a51b7b8ee9c20fa7885 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Triazophos 40V, Positive-QTOF | splash10-00kf-9200000000-02d9774a063e4e6e0114 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Triazophos 10V, Negative-QTOF | splash10-02u0-2942000000-f78b9c95142fdf8840a9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Triazophos 20V, Negative-QTOF | splash10-05gi-0890000000-e91c7df828f1db662ed5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Triazophos 40V, Negative-QTOF | splash10-004i-0920000000-3074912ab224483230b9 | 2016-08-03 | Wishart Lab | View Spectrum |
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