Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:31:36 UTC |
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Update Date | 2022-03-07 02:52:14 UTC |
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HMDB ID | HMDB0029628 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Chlorthal |
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Description | Chlorthal belongs to the class of organic compounds known as p-phthalic acid and derivatives. P-phthalic acid and derivatives are compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 4. Based on a literature review a small amount of articles have been published on Chlorthal. |
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Structure | OC(=O)C1=C(Cl)C(Cl)=C(C(O)=O)C(Cl)=C1Cl InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h(H,13,14)(H,15,16) |
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Synonyms | Value | Source |
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2,3,5,6-Tetrachloro-1,4-benzenedicarboxylic acid | HMDB | 2,3,5,6-Tetrachloroterephthalic acid | HMDB | Chlorthal, bsi, iso, wssa | HMDB | Perchloroterephthalic acid | HMDB | Terephthalic acid, tetrachloro- (8ci) | HMDB | Tetrachloro-terephthalic acid | HMDB | Tetrachloroterephthalic acid | HMDB | Tetrachlorobenzene-1,4-dicarboxylate | HMDB |
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Chemical Formula | C8H2Cl4O4 |
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Average Molecular Weight | 303.911 |
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Monoisotopic Molecular Weight | 301.87071938 |
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IUPAC Name | tetrachlorobenzene-1,4-dicarboxylic acid |
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Traditional Name | tetrachlorobenzene-1,4-dicarboxylic acid |
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CAS Registry Number | 2136-79-0 |
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SMILES | OC(=O)C1=C(Cl)C(Cl)=C(C(O)=O)C(Cl)=C1Cl |
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InChI Identifier | InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h(H,13,14)(H,15,16) |
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InChI Key | KZCBXHSWMMIEQU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as p-phthalic acid and derivatives. P-phthalic acid and derivatives are compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 4. |
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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 | Benzoic acids and derivatives |
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Direct Parent | P-phthalic acid and derivatives |
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Alternative Parents | |
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Substituents | - Para_phthalic_acid
- Halobenzoic acid
- 3-halobenzoic acid
- 2-halobenzoic acid
- Halobenzoic acid or derivatives
- 3-halobenzoic acid or derivatives
- 2-halobenzoic acid or derivatives
- Benzoic acid
- 1-carboxy-2-haloaromatic compound
- Benzoyl
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Aryl halide
- Dicarboxylic acid or derivatives
- Vinylogous halide
- Carboxylic acid derivative
- Carboxylic acid
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organochloride
- Organohalogen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 343 - 345 °C | 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 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 - Chlorthal GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udr-1097000000-5345af07571f7e63fc58 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Chlorthal GC-MS (2 TMS) - 70eV, Positive | splash10-05fr-9007100000-2b4637c075aa7bc5f76a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Chlorthal GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Chlorthal 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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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlorthal 10V, Positive-QTOF | splash10-0udi-0009000000-b33ce34ffb348af3ce56 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlorthal 20V, Positive-QTOF | splash10-0udi-0009000000-906aba8245350b7c9fb3 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlorthal 40V, Positive-QTOF | splash10-114i-2094000000-c1190df39e993d2763ee | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlorthal 10V, Negative-QTOF | splash10-0zfr-0097000000-491711eea751ebe158d4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlorthal 20V, Negative-QTOF | splash10-0udi-0019000000-311d2297b109cbe692ad | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlorthal 40V, Negative-QTOF | splash10-08fr-0091000000-bcf9828d89a1f24d43aa | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlorthal 10V, Negative-QTOF | splash10-0udi-0009000000-e87d3f42a1e3b788c142 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlorthal 20V, Negative-QTOF | splash10-0pb9-0096000000-fe74e194c542078c3697 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlorthal 40V, Negative-QTOF | splash10-0bt9-0090000000-92fb92f887d6aaf01da2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlorthal 10V, Positive-QTOF | splash10-0udi-0009000000-b04f1de4d1c23e52f007 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlorthal 20V, Positive-QTOF | splash10-0udi-0009000000-b04f1de4d1c23e52f007 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlorthal 40V, Positive-QTOF | splash10-0ue9-0089000000-1ab37aa892e15ddf766a | 2021-09-22 | Wishart Lab | View Spectrum |
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General References | - Ekundayo EO: Effect of common pesticides used in the Niger Delta basin of southern Nigeria on soil microbial populations. Environ Monit Assess. 2003 Nov;89(1):35-41. [PubMed:14609273 ]
- He MY, Zhang ZH, Lu LD, Yang XJ, Wang X: Hydrogen-bond-directed supramolecular arrays in 4,4'-bipyridinium tetrachloroterephthalate dihydrate and bis(1,10-phenanthrolinium) tetrachloroterephthalate tetrachloroterephthalic acid trihydrate. Acta Crystallogr C. 2009 Oct;65(Pt 10):o525-8. doi: 10.1107/S0108270109037500. Epub 2009 Sep 26. [PubMed:19805887 ]
- Fang YQ, Lu M, Lu CX: Influence of solvent on the structures of two one-dimensional cobalt(II) coordination polymers with tetrachloroterephthalate. Acta Crystallogr C. 2009 Feb;65(Pt 2):m86-90. doi: 10.1107/S0108270109000869. Epub 2009 Jan 14. [PubMed:19190378 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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