Record Information |
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Version | 1.0 |
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Created at | 2020-11-23 19:41:52 UTC |
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Updated at | 2021-08-12 19:52:18 UTC |
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NP-MRD ID | NP0002845 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2,4,6-Trichlorophenol |
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Provided By | BMRB |
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Description | 2,4,6-Trichlorophenol is also known as 2,4,6-TCP. 2,4,6-Trichlorophenol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. 2,4,6-Trichlorophenol is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. 2,4,6-Trichlorophenol is found in Carica papaya . It was first documented in 2008 (PMID: 17984079). Based on a literature review a significant number of articles have been published on 2,4,6-Trichlorophenol (PMID: 21863115) (PMID: 22748215) (PMID: 23995979) (PMID: 24078273). |
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Structure | InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H |
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Synonyms | Value | Source |
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1,3,5-Trichloro-2-hydroxybenzene | ChEBI | 2,4,6-TCP | ChEBI | 2,4,6-Trichlorophenol, 14C-labeled | MeSH | 2,4,6-Trichlorophenol, copper(+1) salt | MeSH | 2,4,6-Trichlorophenol, potassium salt | MeSH | 2,4,6-Trichlorophenol, ZN salt | MeSH | 2,4,6-Trichlorophenol, nickel(+2) salt | MeSH | 2,4,6-Trichlorophenol, copper(+2) salt | MeSH | 2,4,6-Trichlorophenol, sodium salt | MeSH | 2,4,6-Trichloro-1-hydroxybenzene | MeSH | Sodium 2,4,6-trichlorophenoxide | MeSH |
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Chemical Formula | C6H3Cl3O |
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Average Mass | 197.4460 Da |
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Monoisotopic Mass | 195.92495 Da |
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IUPAC Name | 2,4,6-trichlorophenol |
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Traditional Name | 2,4,6-trichlorophenol |
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CAS Registry Number | Not Available |
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SMILES | OC1=C(Cl)C=C(Cl)C=C1Cl |
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InChI Identifier | InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H |
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InChI Key | LINPIYWFGCPVIE-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, 500 MHz, ethanol, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, ethanol, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, ethanol, 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 | |
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Chemical Taxonomy |
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Description | This compound belongs to the class of organic compounds known as p-chlorophenols. These are chlorophenols carrying a iodine at the C4 position of the benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Halophenols |
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Direct Parent | P-chlorophenols |
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Alternative Parents | |
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Substituents | - 4-chlorophenol
- 2-chlorophenol
- Halobenzene
- Chlorobenzene
- Monocyclic benzene moiety
- Aryl halide
- Aryl chloride
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organochloride
- Organohalogen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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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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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 ]
- Authors unspecified: 2,4,6-Trichlorophenol. Rep Carcinog. 2011;12:424-6. [PubMed:21863115 ]
- Huff J: Long-term toxicology and carcinogenicity of 2,4,6-trichlorophenol. Chemosphere. 2012 Oct;89(5):521-5. doi: 10.1016/j.chemosphere.2012.05.015. Epub 2012 Jun 27. [PubMed:22748215 ]
- Wang S, Zhang W, Yang KL, He J: Isolation and characterization of a novel Dehalobacter species strain TCP1 that reductively dechlorinates 2,4,6-trichlorophenol. Biodegradation. 2014 Apr;25(2):313-23. doi: 10.1007/s10532-013-9662-1. Epub 2013 Aug 31. [PubMed:23995979 ]
- Kim K, Park H, Lee JH: Urinary concentrations of trichlorophenols in the Korean adult population: results of the National Human Biomonitoring Survey 2009. Environ Sci Pollut Res Int. 2014 Feb;21(4):2479-85. doi: 10.1007/s11356-013-2180-1. [PubMed:24078273 ]
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