Record Information |
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Version | 1.0 |
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Created at | 2020-11-23 19:41:28 UTC |
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Updated at | 2021-08-12 19:52:16 UTC |
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NP-MRD ID | NP0002829 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2,4,5-Trichlorophenoxyacetic acid |
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Provided By | BMRB |
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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. It was first documented in 2008 (PMID: 17984079). Based on a literature review a significant number of articles have been published on 2,4,5-Trichlorophenoxyacetic acid (PMID: 23085749) (PMID: 23167922) (PMID: 34380192) (PMID: 34380191). |
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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 Mass | 255.4830 Da |
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Monoisotopic Mass | 253.93043 Da |
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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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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 400 MHz, benzene, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, benzene, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, benzene, experimental) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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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 | Not Available |
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Substituents | Not Available |
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental 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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Predicted Properties | |
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External Links |
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HMDB ID | HMDB0245475 |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 1435 |
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KEGG Compound ID | C07100 |
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BioCyc ID | CPD-10896 |
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BiGG ID | Not Available |
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Wikipedia Link | 2,4,5-Trichlorophenoxyacetic_acid |
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METLIN ID | Not Available |
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PubChem Compound | 1480 |
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PDB ID | Not Available |
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ChEBI ID | 27903 |
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Good Scents ID | Not Available |
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References |
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General References | - Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
- Yurkova MP, Pozdnyakov IP, Plyusnin VF, Grivin VP, Bazhin NM, Kruppa AI, Maksimova TA: A mechanistic study of the photodegradation of herbicide 2,4,5-trichlorophenoxyacetic acid in aqueous solution. Photochem Photobiol Sci. 2013 Apr;12(4):684-9. doi: 10.1039/c2pp25204j. [PubMed:23085749 ]
- Itoh K, Kinoshita M, Morishita S, Chida M, Suyama K: Characterization of 2,4-dichlorophenoxyacetic acid and 2,4,5-trichlorophenoxyacetic acid-degrading fungi in Vietnamese soils. FEMS Microbiol Ecol. 2013 Apr;84(1):124-32. doi: 10.1111/1574-6941.12043. Epub 2012 Dec 14. [PubMed:23167922 ]
- Kim S, Park KY, Chung J, Kim YB, Lee JW, Huh SK: Comparative Analysis of Feasibility of the Retrograde Suction Decompression Technique for Microsurgical Treatment of Large and Giant Internal Carotid Artery Aneurysms. J Korean Neurosurg Soc. 2021 Aug 12. pii: jkns.2021.0066. doi: 10.3340/jkns.2021.0066. [PubMed:34380192 ]
- Bahloul M, Kharrat S, Chtara K, Hafdhi M, Turki O, Baccouche N, Ammar R, Kallel N, Hsairi M, Chakroun-Walha O, Hamida CB, Chelly H, Mahfoudh KB, Karoui A, Karray H, Rekik N, Bouaziz M: Clinical characteristics and outcomes of critically ill COVID-19 patients in Sfax, Tunisia. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00129. doi: 10.4266/acc.2021.00129. [PubMed:34380191 ]
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