Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2023-03-30 20:11:05 UTC |
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Update Date | 2023-03-30 20:11:05 UTC |
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HMDB ID | HMDB0341502 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2,2',3,3',4,5',6'-Heptachlorobiphenyl |
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Description | 2,2',3,3',4,5',6'-Heptachlorobiphenyl belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety. 2,2',3,3',4,5',6'-Heptachlorobiphenyl is possibly neutral. 2,2',3,3',4,5',6'-Heptachlorobiphenyl is formally rated as a carcinogen (by IARC 1) and is also a potentially toxic compound. Metabolism of PCBs is very slow and varies based on the degree and position of chlorination. PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. Acute inhalation can be treated by administering oxygen. PCBs can also cause endocrine disurption by altering the production of thyroid hormones and binding to estrogen receptors, which can stimulate the growth of certain cancer cells and produce other estrogenic effects, such as reproductive dysfunction. They will bioaccumulate by binding to receptor proteins such as uteroglobin. |
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Structure | ClC1=CC=C(C(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl InChI=1S/C12H3Cl7/c13-5-2-1-4(9(16)12(5)19)8-10(17)6(14)3-7(15)11(8)18/h1-3H |
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Synonyms | Not Available |
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Chemical Formula | C12H3Cl7 |
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Average Molecular Weight | 395.323 |
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Monoisotopic Molecular Weight | 391.805444045 |
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IUPAC Name | 1,2,4,5-tetrachloro-3-(2,3,4-trichlorophenyl)benzene |
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Traditional Name | 1,2,4,5-tetrachloro-3-(2,3,4-trichlorophenyl)benzene |
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CAS Registry Number | Not Available |
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SMILES | ClC1=CC=C(C(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl |
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InChI Identifier | InChI=1S/C12H3Cl7/c13-5-2-1-4(9(16)12(5)19)8-10(17)6(14)3-7(15)11(8)18/h1-3H |
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InChI Key | CXOYNJAHPUASHN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety. |
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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 | Biphenyls and derivatives |
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Direct Parent | Polychlorinated biphenyls |
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Alternative Parents | |
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Substituents | - Polychlorinated biphenyl
- Halobenzene
- Chlorobenzene
- Aryl halide
- Aryl chloride
- Hydrocarbon derivative
- 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 | 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 Kovats Retention IndicesNot Available |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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MS | Mass Spectrum (Electron Ionization) | splash10-01vn-1629000000-e79e2c078e6eac0da26b | 2014-09-20 | Not Available | 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 - 2,2',3,3',4,5',6'-Heptachlorobiphenyl 10V, Positive-QTOF | splash10-0006-0009000000-cd55100d5b1a2dc834c1 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2',3,3',4,5',6'-Heptachlorobiphenyl 20V, Positive-QTOF | splash10-0006-0009000000-cd55100d5b1a2dc834c1 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2',3,3',4,5',6'-Heptachlorobiphenyl 40V, Positive-QTOF | splash10-0006-0009000000-75e07b871867ae545c01 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2',3,3',4,5',6'-Heptachlorobiphenyl 10V, Negative-QTOF | splash10-0006-0009000000-f852c6d3412c432d7cf1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2',3,3',4,5',6'-Heptachlorobiphenyl 20V, Negative-QTOF | splash10-0006-0009000000-f852c6d3412c432d7cf1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2',3,3',4,5',6'-Heptachlorobiphenyl 40V, Negative-QTOF | splash10-0006-0019000000-2c5d59c18c285f5ad87f | 2016-08-03 | Wishart Lab | View Spectrum |
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