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 22:32:26 UTC |
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Update Date | 2021-09-26 22:53:57 UTC |
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HMDB ID | HMDB0245475 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2,4,5-Trichlorophenoxyacetic acid |
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Description | 2,4,5-Trichlorophenoxyacetic acid, also known as 2,4,5-T or esteron 245, belongs to the class of organic compounds known as chlorophenoxyacetates. Chlorophenoxyacetates are compounds containing a phenoxyacetate that carries one or more chlorine atoms on the benzene ring. 2,4,5-Trichlorophenoxyacetic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. 2,4,5-Trichlorophenoxyacetic acid is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Based on a literature review a small amount of articles have been published on 2,4,5-Trichlorophenoxyacetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,4,5-trichlorophenoxyacetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4,5-Trichlorophenoxyacetic acid 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 | OC(=O)COC1=CC(Cl)=C(Cl)C=C1Cl InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13) |
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Synonyms | Value | Source |
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(2,4,5-Trichlorphenoxy)essigsaeure | ChEBI | 2,4,5-T | ChEBI | 2,4,5-Trichlorphenoxyessigsaeure | ChEBI | Esteron 245 | ChEBI | Trioxone | ChEBI | 2,4,5-Trichlorophenoxyacetate | Generator |
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Chemical Formula | C8H5Cl3O3 |
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Average Molecular Weight | 255.483 |
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Monoisotopic Molecular Weight | 253.930427147 |
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IUPAC Name | 2-(2,4,5-trichlorophenoxy)acetic acid |
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Traditional Name | fortex |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)COC1=CC(Cl)=C(Cl)C=C1Cl |
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InChI Identifier | InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13) |
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InChI Key | SMYMJHWAQXWPDB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as chlorophenoxyacetates. Chlorophenoxyacetates are compounds containing a phenoxyacetate that carries one or more chlorine atoms on the benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Phenoxyacetic acid derivatives |
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Direct Parent | Chlorophenoxyacetates |
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Alternative Parents | |
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Substituents | - Chlorophenoxyacetate
- Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Aryl halide
- Carboxylic acid derivative
- Carboxylic acid
- Ether
- Monocarboxylic acid or derivatives
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Organochloride
- Hydrocarbon derivative
- Organohalogen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | 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 - 2,4,5-Trichlorophenoxyacetic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-066u-5590000000-339b8d2afea784290252 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,4,5-Trichlorophenoxyacetic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,4,5-Trichlorophenoxyacetic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,4,5-Trichlorophenoxyacetic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-0002-2940000000-9383d1cf77861ad29bad | 2014-09-20 | Not Available | 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 - 2,4,5-Trichlorophenoxyacetic acid 75V, Negative-QTOF | splash10-0a4i-0900000000-0dba2270e5b005cb1fa5 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2,4,5-Trichlorophenoxyacetic acid 90V, Negative-QTOF | splash10-0a4i-0900000000-e70cd03a25074dc69a97 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2,4,5-Trichlorophenoxyacetic acid 30V, Negative-QTOF | splash10-0006-0900000000-3bd420d6bb10a80c15e2 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2,4,5-Trichlorophenoxyacetic acid 45V, Negative-QTOF | splash10-0006-0900000000-47cc371a40d0fca5004b | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2,4,5-Trichlorophenoxyacetic acid 15V, Negative-QTOF | splash10-0006-0900000000-a291236dc12637727caa | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2,4,5-Trichlorophenoxyacetic acid 60V, Negative-QTOF | splash10-052f-0900000000-38d0639b572bbc345ee3 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2,4,5-Trichlorophenoxyacetic acid 60V, Positive-QTOF | splash10-052f-0900000000-166d89a52ec7e4e6a5cd | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,5-Trichlorophenoxyacetic acid 10V, Positive-QTOF | splash10-0udi-0090000000-022bb350e5597754eadd | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,5-Trichlorophenoxyacetic acid 20V, Positive-QTOF | splash10-0udr-0090000000-fab7dcfce398fcd73aea | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,5-Trichlorophenoxyacetic acid 40V, Positive-QTOF | splash10-001i-4980000000-e3bbb539bae44c823682 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,5-Trichlorophenoxyacetic acid 10V, Negative-QTOF | splash10-0udi-0090000000-ea3c32f50b94ea7ce51e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,5-Trichlorophenoxyacetic acid 20V, Negative-QTOF | splash10-0udi-0090000000-497e12d49508588a6bbe | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,5-Trichlorophenoxyacetic acid 40V, Negative-QTOF | splash10-0a7i-0390000000-321b1df17ed37a468342 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,5-Trichlorophenoxyacetic acid 10V, Positive-QTOF | splash10-0udr-0090000000-b48edbb25901d18f8832 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,5-Trichlorophenoxyacetic acid 20V, Positive-QTOF | splash10-0k9i-0090000000-87821c239c34a6002abe | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,5-Trichlorophenoxyacetic acid 40V, Positive-QTOF | splash10-0a4i-0590000000-9f5f70b08a4de3081334 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,5-Trichlorophenoxyacetic acid 10V, Negative-QTOF | splash10-0udi-0090000000-b5425e36fe41f17309b4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,5-Trichlorophenoxyacetic acid 20V, Negative-QTOF | splash10-0kai-6090000000-f960c6f8f87d5eb4bad8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,5-Trichlorophenoxyacetic acid 40V, Negative-QTOF | splash10-001i-9000000000-71763a4dd38f109889d9 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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