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 20:36:37 UTC |
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Update Date | 2023-03-30 20:36:37 UTC |
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HMDB ID | HMDB0341505 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl |
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Description | 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl 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',4,4',5,5',6-Nonachlorobiphenyl is possibly neutral. 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl is formally rated as a carcinogen (by IARC 1) and is also a potentially toxic compound. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. The most common health effects of PCBs are skin conditions such as chloracne and rashes. They will bioaccumulate by binding to receptor proteins such as uteroglobin. Only preventing further exposure and treating the observed symptoms can be done. However, PCBs do not break down readily and are still found in the environment. |
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Structure | ClC1=CC(=C(Cl)C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl InChI=1S/C12HCl9/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1H |
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Synonyms | Not Available |
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Chemical Formula | C12HCl9 |
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Average Molecular Weight | 464.213 |
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Monoisotopic Molecular Weight | 459.727499395 |
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IUPAC Name | 1,2,3,4,5-pentachloro-6-(2,3,4,5-tetrachlorophenyl)benzene |
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Traditional Name | nonachloro-1,1'-biphenyl |
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CAS Registry Number | Not Available |
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SMILES | ClC1=CC(=C(Cl)C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl |
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InChI Identifier | InChI=1S/C12HCl9/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1H |
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InChI Key | JFIMDKGRGPNPRQ-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) | splash10-03xu-0215900000-847ca3c1747c57784e9e | 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',4,4',5,5',6-Nonachlorobiphenyl 10V, Positive-QTOF | splash10-03di-0000900000-db32b142751346ddfa33 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl 20V, Positive-QTOF | splash10-03di-0000900000-db32b142751346ddfa33 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl 40V, Positive-QTOF | splash10-03di-0000900000-76fd4cf0ae5ffbc55e5b | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl 10V, Negative-QTOF | splash10-0a4i-0000900000-dadec25129c2229de914 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl 20V, Negative-QTOF | splash10-0a4i-0000900000-dadec25129c2229de914 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl 40V, Negative-QTOF | splash10-0a4i-0000900000-1dcd93d5b462ca04e246 | 2016-08-03 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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