Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-08-28 14:57:57 UTC |
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Update Date | 2021-09-26 22:27:12 UTC |
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HMDB ID | HMDB0242196 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (-)-1-Chloro-2-(2,2,2-trichloro-1-(4-chlorophenyl)ethyl)benzene |
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Description | (-)-1-Chloro-2-(2,2,2-trichloro-1-(4-chlorophenyl)ethyl)benzene, also known as O,p'-DDT or 2-(2-chlorophenyl)-2-(4-chlorophenyl)-1,1,1-trichloroethane, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups (-)-1-Chloro-2-(2,2,2-trichloro-1-(4-chlorophenyl)ethyl)benzene is found, on average, in the highest concentration within milk (cow). This could make (-)-1-chloro-2-(2,2,2-trichloro-1-(4-chlorophenyl)ethyl)benzene a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on (-)-1-Chloro-2-(2,2,2-trichloro-1-(4-chlorophenyl)ethyl)benzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). (-)-1-chloro-2-(2,2,2-trichloro-1-(4-chlorophenyl)ethyl)benzene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (-)-1-Chloro-2-(2,2,2-trichloro-1-(4-chlorophenyl)ethyl)benzene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl InChI=1S/C14H9Cl5/c15-10-7-5-9(6-8-10)13(14(17,18)19)11-3-1-2-4-12(11)16/h1-8,13H |
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Synonyms | Value | Source |
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O,P'-DDT | Kegg | 2-(2-Chlorophenyl)-2-(4-chlorophenyl)-1,1,1-trichloroethane | Kegg | O,p-DDT | HMDB | 1,1,1-Trichloro-2-(2-chlorophenyl)-2-(4-chlorophenyl)ethane | HMDB | O,P'-dichlorodiphenyltrichloroethane | HMDB | 2,4'-DDT | HMDB | O,P'-DDT, (R)-isomer | HMDB |
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Chemical Formula | C14H9Cl5 |
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Average Molecular Weight | 354.486 |
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Monoisotopic Molecular Weight | 351.914688823 |
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IUPAC Name | 1-chloro-2-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene |
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Traditional Name | 1-chloro-2-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene |
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CAS Registry Number | Not Available |
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SMILES | ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl |
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InChI Identifier | InChI=1S/C14H9Cl5/c15-10-7-5-9(6-8-10)13(14(17,18)19)11-3-1-2-4-12(11)16/h1-8,13H |
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InChI Key | CVUGPAFCQJIYDT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. |
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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 | Diphenylmethanes |
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Direct Parent | Diphenylmethanes |
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Alternative Parents | |
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Substituents | - Diphenylmethane
- Halobenzene
- Chlorobenzene
- Aryl halide
- Aryl chloride
- Hydrocarbon derivative
- Organochloride
- Organohalogen compound
- Alkyl halide
- Alkyl chloride
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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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 Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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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 - (-)-1-Chloro-2-(2,2,2-trichloro-1-(4-chlorophenyl)ethyl)benzene GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kr-2392000000-a8a0544694e39d6ea0c1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-1-Chloro-2-(2,2,2-trichloro-1-(4-chlorophenyl)ethyl)benzene GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-000i-1490000000-cbd1d026223f44bf4594 | 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 - (-)-1-Chloro-2-(2,2,2-trichloro-1-(4-chlorophenyl)ethyl)benzene 10V, Positive-QTOF | splash10-0udi-0009000000-b3d1428ff909538e6d29 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-1-Chloro-2-(2,2,2-trichloro-1-(4-chlorophenyl)ethyl)benzene 20V, Positive-QTOF | splash10-0udi-0009000000-858fddcfd4fab7a0c23e | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-1-Chloro-2-(2,2,2-trichloro-1-(4-chlorophenyl)ethyl)benzene 40V, Positive-QTOF | splash10-014i-0039000000-04ea21cd239ca4d3cbef | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-1-Chloro-2-(2,2,2-trichloro-1-(4-chlorophenyl)ethyl)benzene 10V, Negative-QTOF | splash10-0udi-0009000000-503c1f8788c6431fa214 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-1-Chloro-2-(2,2,2-trichloro-1-(4-chlorophenyl)ethyl)benzene 20V, Negative-QTOF | splash10-0udi-0009000000-189527111b16976360f7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-1-Chloro-2-(2,2,2-trichloro-1-(4-chlorophenyl)ethyl)benzene 40V, Negative-QTOF | splash10-03di-0019000000-e62775a4a03f14c4750d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-1-Chloro-2-(2,2,2-trichloro-1-(4-chlorophenyl)ethyl)benzene 10V, Positive-QTOF | splash10-0udi-0009000000-dd77118949b674041bd9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-1-Chloro-2-(2,2,2-trichloro-1-(4-chlorophenyl)ethyl)benzene 20V, Positive-QTOF | splash10-0udi-0009000000-dd77118949b674041bd9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-1-Chloro-2-(2,2,2-trichloro-1-(4-chlorophenyl)ethyl)benzene 40V, Positive-QTOF | splash10-0uy3-0094000000-bca379e9ad2010d54630 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-1-Chloro-2-(2,2,2-trichloro-1-(4-chlorophenyl)ethyl)benzene 10V, Negative-QTOF | splash10-0udi-0009000000-17d9b4a570d431baa8a9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-1-Chloro-2-(2,2,2-trichloro-1-(4-chlorophenyl)ethyl)benzene 20V, Negative-QTOF | splash10-0udi-0009000000-17d9b4a570d431baa8a9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-1-Chloro-2-(2,2,2-trichloro-1-(4-chlorophenyl)ethyl)benzene 40V, Negative-QTOF | splash10-0uxr-0649000000-3d4c624f57c92fd854a6 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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