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 21:13:16 UTC |
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Update Date | 2021-09-26 22:51:28 UTC |
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HMDB ID | HMDB0244019 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1,1-Dichloroacetone |
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Description | 1,1-Dichloroacetone 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 a significant number of articles have been published on 1,1-Dichloroacetone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,1-dichloroacetone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,1-Dichloroacetone 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/C3H4Cl2O/c1-2(6)3(4)5/h3H,1H3 |
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Synonyms | Value | Source |
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1,1-Dichloro-2-propanone | HMDB | 1,1-Dichloropropanone | HMDB | 1,1-Dichloroacetone | MeSH |
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Chemical Formula | C3H4Cl2O |
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Average Molecular Weight | 126.96 |
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Monoisotopic Molecular Weight | 125.9639201 |
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IUPAC Name | 1,1-dichloropropan-2-one |
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Traditional Name | 1,1-dichloropropanone |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)C(Cl)Cl |
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InChI Identifier | InChI=1S/C3H4Cl2O/c1-2(6)3(4)5/h3H,1H3 |
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InChI Key | CSVFWMMPUJDVKH-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-Dichloroacetone,1TMS,isomer #1 | CC(O[Si](C)(C)C)=C(Cl)Cl | 1060.5 | Semi standard non polar | 33892256 | 1,1-Dichloroacetone,1TMS,isomer #1 | CC(O[Si](C)(C)C)=C(Cl)Cl | 964.1 | Standard non polar | 33892256 | 1,1-Dichloroacetone,1TMS,isomer #1 | CC(O[Si](C)(C)C)=C(Cl)Cl | 1105.9 | Standard polar | 33892256 | 1,1-Dichloroacetone,1TMS,isomer #2 | C=C(O[Si](C)(C)C)C(Cl)Cl | 969.2 | Semi standard non polar | 33892256 | 1,1-Dichloroacetone,1TMS,isomer #2 | C=C(O[Si](C)(C)C)C(Cl)Cl | 978.2 | Standard non polar | 33892256 | 1,1-Dichloroacetone,1TMS,isomer #2 | C=C(O[Si](C)(C)C)C(Cl)Cl | 1216.8 | Standard polar | 33892256 | 1,1-Dichloroacetone,1TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)=C(Cl)Cl | 1266.7 | Semi standard non polar | 33892256 | 1,1-Dichloroacetone,1TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)=C(Cl)Cl | 1171.1 | Standard non polar | 33892256 | 1,1-Dichloroacetone,1TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)=C(Cl)Cl | 1312.6 | Standard polar | 33892256 | 1,1-Dichloroacetone,1TBDMS,isomer #2 | C=C(O[Si](C)(C)C(C)(C)C)C(Cl)Cl | 1189.2 | Semi standard non polar | 33892256 | 1,1-Dichloroacetone,1TBDMS,isomer #2 | C=C(O[Si](C)(C)C(C)(C)C)C(Cl)Cl | 1175.5 | Standard non polar | 33892256 | 1,1-Dichloroacetone,1TBDMS,isomer #2 | C=C(O[Si](C)(C)C(C)(C)C)C(Cl)Cl | 1402.8 | 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-Dichloroacetone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9000000000-d20e91719cb36fb9ba04 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,1-Dichloroacetone 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-Dichloroacetone 10V, Positive-QTOF | splash10-004i-1900000000-cf1e4085a59183da9516 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1-Dichloroacetone 20V, Positive-QTOF | splash10-004i-0900000000-65783f7807bea3f2241d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1-Dichloroacetone 40V, Positive-QTOF | splash10-0a4l-5900000000-5e1216be6a65dbb6e512 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1-Dichloroacetone 10V, Negative-QTOF | splash10-00di-0900000000-a1937bb54f768d067c87 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1-Dichloroacetone 20V, Negative-QTOF | splash10-00di-1900000000-b415bbce4b20b8e613be | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1-Dichloroacetone 40V, Negative-QTOF | splash10-00di-3900000000-7e190f3aa5ef52aa391e | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1-Dichloroacetone 10V, Positive-QTOF | splash10-004i-0900000000-fda31e473071068ba347 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1-Dichloroacetone 20V, Positive-QTOF | splash10-0059-8900000000-e64a8b27bee47a3e8a39 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1-Dichloroacetone 40V, Positive-QTOF | splash10-001l-9000000000-c20623818e311c9e42b7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1-Dichloroacetone 10V, Negative-QTOF | splash10-00di-0900000000-67bb4f0275b613e72df6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1-Dichloroacetone 20V, Negative-QTOF | splash10-00di-0900000000-67bb4f0275b613e72df6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1-Dichloroacetone 40V, Negative-QTOF | splash10-006x-9700000000-faa4cb4ceae04a6d6d03 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
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