Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 07:04:50 UTC |
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Update Date | 2021-09-26 23:01:21 UTC |
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HMDB ID | HMDB0250107 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Chloroacetone |
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Description | Chloracetone, also known as acetonyl chloride or chloropropanone, 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. Chloracetone is a drug. Chloracetone is an extremely weak basic (essentially neutral) compound (based on its pKa). Chloracetone is a potentially toxic compound. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chloroacetone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chloroacetone 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/C3H5ClO/c1-3(5)2-4/h2H2,1H3 |
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Synonyms | Value | Source |
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1-Chloro-2-ketopropane | ChEBI | 1-Chloro-2-propanone | ChEBI | 3-Chloro-2-propanone | ChEBI | Acetonyl chloride | ChEBI | alpha-Chloroacetone | ChEBI | Chloromethyl methyl ketone | ChEBI | Chloropropanone | ChEBI | Monochloroacetone | ChEBI | a-Chloroacetone | Generator | Α-chloroacetone | Generator | 1-Chloropropanone | MeSH |
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Chemical Formula | C3H5ClO |
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Average Molecular Weight | 92.524 |
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Monoisotopic Molecular Weight | 92.002892489 |
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IUPAC Name | 1-chloropropan-2-one |
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Traditional Name | tonite |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)CCl |
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InChI Identifier | InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3 |
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InChI Key | BULLHNJGPPOUOX-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 | |
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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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Chloroacetone,1TMS,isomer #1 | CC(=CCl)O[Si](C)(C)C | 915.3 | Semi standard non polar | 33892256 | Chloroacetone,1TMS,isomer #1 | CC(=CCl)O[Si](C)(C)C | 846.7 | Standard non polar | 33892256 | Chloroacetone,1TMS,isomer #1 | CC(=CCl)O[Si](C)(C)C | 1006.8 | Standard polar | 33892256 | Chloroacetone,1TMS,isomer #2 | C=C(CCl)O[Si](C)(C)C | 914.1 | Semi standard non polar | 33892256 | Chloroacetone,1TMS,isomer #2 | C=C(CCl)O[Si](C)(C)C | 872.2 | Standard non polar | 33892256 | Chloroacetone,1TMS,isomer #2 | C=C(CCl)O[Si](C)(C)C | 1100.1 | Standard polar | 33892256 | Chloroacetone,1TBDMS,isomer #1 | CC(=CCl)O[Si](C)(C)C(C)(C)C | 1130.3 | Semi standard non polar | 33892256 | Chloroacetone,1TBDMS,isomer #1 | CC(=CCl)O[Si](C)(C)C(C)(C)C | 1062.9 | Standard non polar | 33892256 | Chloroacetone,1TBDMS,isomer #1 | CC(=CCl)O[Si](C)(C)C(C)(C)C | 1203.7 | Standard polar | 33892256 | Chloroacetone,1TBDMS,isomer #2 | C=C(CCl)O[Si](C)(C)C(C)(C)C | 1134.1 | Semi standard non polar | 33892256 | Chloroacetone,1TBDMS,isomer #2 | C=C(CCl)O[Si](C)(C)C(C)(C)C | 1074.4 | Standard non polar | 33892256 | Chloroacetone,1TBDMS,isomer #2 | C=C(CCl)O[Si](C)(C)C(C)(C)C | 1286.2 | 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 - Chloroacetone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9000000000-308e20a8e2d15678092e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Chloroacetone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-0006-9000000000-97f0718313c1c834f250 | 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 - Chloroacetone 10V, Positive-QTOF | splash10-0006-9000000000-51ed94dda9939682616f | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chloroacetone 20V, Positive-QTOF | splash10-0006-9000000000-e333cd78ea06095c1cc8 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chloroacetone 40V, Positive-QTOF | splash10-004i-9000000000-239400e17229f0f72667 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chloroacetone 10V, Negative-QTOF | splash10-0006-9000000000-0c381181c593627ade24 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chloroacetone 20V, Negative-QTOF | splash10-0006-9000000000-7a943d47da1cd7ea86b5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chloroacetone 40V, Negative-QTOF | splash10-0006-9000000000-9a65267bed6a81399191 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chloroacetone 10V, Positive-QTOF | splash10-0006-9000000000-21bc56b2efde561cd24a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chloroacetone 20V, Positive-QTOF | splash10-0006-9000000000-7f22d6cdeedfe3830a31 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chloroacetone 40V, Positive-QTOF | splash10-000f-9000000000-94b669a4abaae4cc33fd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chloroacetone 10V, Negative-QTOF | splash10-0006-9000000000-739040785f639b1739e7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chloroacetone 20V, Negative-QTOF | splash10-0006-9000000000-d8f41b9dee113b96276f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chloroacetone 40V, Negative-QTOF | splash10-0006-9000000000-536a4de37d48fdf9469e | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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