| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:05:32 UTC |
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| Update Date | 2026-03-31 18:21:08 UTC |
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| Accession Number | CHEM009469 |
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| Identification |
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| Common Name | Hexachloroacetone |
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| Class | Small Molecule |
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| Description | 1,1,1,3,3,3-Hexachloro-2-propanone is found in herbs and spices. 1,1,1,3,3,3-Hexachloro-2-propanone is a constituent of Osmanthus fragrans (sweet osmanthus) |
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| Contaminant Sources | - Disinfection Byproducts
- FooDB Chemicals
- HPV EPA Chemicals
- STOFF IDENT Compounds
- ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 1,1, 1,3,3,3-Hexachloro-2-propanone | HMDB | | 1,1,1,3,3,3-Hexachloroacetone | HMDB | | 1,1,1,3,3,3-Hexachloropropanone | HMDB | | Bis(trichloromethyl) ketone | HMDB | | Hca | HMDB | | Hca weedkiller | HMDB | | HCA, wssa | HMDB | | Hexachloro-2-propanone | HMDB | | Hexachloro-acetone | HMDB | | Hexachloroacetone | HMDB | | Hexachloroacetone, pract | HMDB | | Hexachloropropanone | HMDB | | Kureha hca | HMDB | | Perchloro-2-propanone | HMDB | | Perchloroacetone | HMDB |
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| Chemical Formula | C3Cl6O |
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| Average Molecular Mass | 264.750 g/mol |
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| Monoisotopic Mass | 261.808 g/mol |
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| CAS Registry Number | 116-16-5 |
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| IUPAC Name | hexachloropropan-2-one |
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| Traditional Name | hexachloroacetone |
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| SMILES | ClC(Cl)(Cl)C(=O)C(Cl)(Cl)Cl |
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| InChI Identifier | InChI=1S/C3Cl6O/c4-2(5,6)1(10)3(7,8)9 |
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| InChI Key | DOJXGHGHTWFZHK-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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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-014i-0900000000-14d5f9f810a50b9f653a | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0090000000-6bdacfaf34e7ed65b9f7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0090000000-6bdacfaf34e7ed65b9f7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-0090000000-6bdacfaf34e7ed65b9f7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0090000000-75b36e1883028de9da44 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0090000000-75b36e1883028de9da44 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-0090000000-75b36e1883028de9da44 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0090000000-73bd19adde3970dbe4fc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0090000000-73bd19adde3970dbe4fc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-0190000000-540a2138be894f45ff65 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0031489 |
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| FooDB ID | FDB008067 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00056531 |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | 13873693 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 8303 |
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| Kegg Compound ID | C19122 |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | | 1. Kissa E: Determination of hexachloroacetone in air. Anal Chem. 1983 Jul;55(8):1222-5. | | 2. Butini S, Gabellieri E, Huleatt PB, Campiani G, Franceschini S, Brindisi M, Ros S, Coccone SS, Fiorini I, Novellino E, Giorgi G, Gemma S: An efficient approach to chiral C8/C9-piperazino-substituted 1,4-benzodiazepin-2-ones as peptidomimetic scaffolds. J Org Chem. 2008 Nov 7;73(21):8458-68. doi: 10.1021/jo8015456. Epub 2008 Oct 10. | | 3. Zochlinski H, Mower H: The mutagenic properties of hexachloroacetone in short-term bacterial mutagen assay systems. Mutat Res. 1981 Jun;89(2):137-44. | | 4. Panetta CA, Casanova TG: Trichloroacetylation of dipeptides by hexachloroacetone in dimethyl sulfoxide under neutral conditions. J Org Chem. 1970 Jul;35(7):2423-5. | | 5. Fohlisch B, Reiner S: Hexachloroacetone as a precursor for a tetrachloro-substituted oxyallyl intermediate: [4+3] cycloaddition to cyclic 1,3-dienes. Molecules. 2004 Jan 31;9(1):1-10. | | 6. Nestmann ER, Douglas GR, Kowbel DJ, Harrington TR: Solvent interactions with test compounds and recommendations for testing to avoid artifacts. Environ Mutagen. 1985;7(2):163-70. | | 7. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC. |
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