Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 21:13:49 UTC |
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Update Date | 2021-09-26 22:51:29 UTC |
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HMDB ID | HMDB0244030 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1,1,1-Trichloroacetone |
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Description | 1,1,1-Trichloroacetone, also known as 1,1,1-TCP, belongs to the class of organic compounds known as alpha-chloroketones. These are organic compounds contaning a chlorine atom attached to the alpha carbon atom relative to C=O group. Based on a literature review very few articles have been published on 1,1,1-Trichloroacetone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,1,1-trichloroacetone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,1,1-Trichloroacetone 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 | InChI=1S/C3H3Cl3O/c1-2(7)3(4,5)6/h1H3 |
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Synonyms | Value | Source |
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1,1,1-Trichloro-2-propanone | HMDB | 1,1,1-TCP | HMDB | 1,1,1-Trichloroacetone | MeSH |
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Chemical Formula | C3H3Cl3O |
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Average Molecular Weight | 161.41 |
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Monoisotopic Molecular Weight | 159.9249478 |
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IUPAC Name | 1,1,1-trichloropropan-2-one |
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Traditional Name | 1,1,1-trichloroacetone |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)C(Cl)(Cl)Cl |
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InChI Identifier | InChI=1S/C3H3Cl3O/c1-2(7)3(4,5)6/h1H3 |
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InChI Key | SMZHKGXSEAGRTI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alpha-chloroketones. These are organic compounds contaning a chlorine atom attached to the alpha carbon atom relative to C=O group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Alpha-chloroketones |
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Alternative Parents | |
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Substituents | - Alpha-chloroketone
- Organic oxide
- Hydrocarbon derivative
- Organochloride
- Organohalogen compound
- Alkyl halide
- Alkyl chloride
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1,1,1-Trichloroacetone,1TMS,isomer #1 | C=C(O[Si](C)(C)C)C(Cl)(Cl)Cl | 1033.6 | Semi standard non polar | 33892256 | 1,1,1-Trichloroacetone,1TMS,isomer #1 | C=C(O[Si](C)(C)C)C(Cl)(Cl)Cl | 1066.7 | Standard non polar | 33892256 | 1,1,1-Trichloroacetone,1TMS,isomer #1 | C=C(O[Si](C)(C)C)C(Cl)(Cl)Cl | 1261.1 | Standard polar | 33892256 | 1,1,1-Trichloroacetone,1TBDMS,isomer #1 | C=C(O[Si](C)(C)C(C)(C)C)C(Cl)(Cl)Cl | 1269.0 | Semi standard non polar | 33892256 | 1,1,1-Trichloroacetone,1TBDMS,isomer #1 | C=C(O[Si](C)(C)C(C)(C)C)C(Cl)(Cl)Cl | 1255.1 | Standard non polar | 33892256 | 1,1,1-Trichloroacetone,1TBDMS,isomer #1 | C=C(O[Si](C)(C)C(C)(C)C)C(Cl)(Cl)Cl | 1426.5 | Standard polar | 33892256 |
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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 - 1,1,1-Trichloroacetone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9300000000-7f40a916040726c2da9a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,1,1-Trichloroacetone 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 - 1,1,1-Trichloroacetone 10V, Positive-QTOF | splash10-03di-0900000000-6861e43375b358857ad9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1-Trichloroacetone 20V, Positive-QTOF | splash10-03di-0900000000-f7323da13d3fc83f7e77 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1-Trichloroacetone 40V, Positive-QTOF | splash10-0006-5900000000-d880873d7348f7d0f5ab | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1-Trichloroacetone 10V, Negative-QTOF | splash10-0a4i-0900000000-c85a2b75a7c3662684fc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1-Trichloroacetone 20V, Negative-QTOF | splash10-0a4i-1900000000-b49600a487732c38d6cf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1-Trichloroacetone 40V, Negative-QTOF | splash10-0a4l-2900000000-13bc90f0ab7be4a50c1d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1-Trichloroacetone 10V, Positive-QTOF | splash10-03di-0900000000-8e068c30dc466d7ef375 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1-Trichloroacetone 20V, Positive-QTOF | splash10-03di-0900000000-8e068c30dc466d7ef375 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1-Trichloroacetone 40V, Positive-QTOF | splash10-00xr-1900000000-9f78049ec7d57a97008b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1-Trichloroacetone 10V, Negative-QTOF | splash10-0a4i-0900000000-ad69a92a50d73e5341a4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1-Trichloroacetone 20V, Negative-QTOF | splash10-0a4i-0900000000-ad69a92a50d73e5341a4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1-Trichloroacetone 40V, Negative-QTOF | splash10-0a4i-3900000000-a58b4b7f20e81cf5367f | 2021-10-12 | Wishart Lab | View Spectrum |
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