| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-19 03:05:32 UTC |
|---|
| Update Date | 2016-10-28 10:01:20 UTC |
|---|
| Accession Number | CHEM009469 |
|---|
| Identification |
|---|
| Common Name | Hexachloroacetone |
|---|
| Class | Small Molecule |
|---|
| 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) |
|---|
| Contaminant Sources | - Disinfection Byproducts
- FooDB Chemicals
- HPV EPA Chemicals
- STOFF IDENT Compounds
- ToxCast & Tox21 Chemicals
|
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 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 |
|
|---|
| Chemical Formula | C3Cl6O |
|---|
| Average Molecular Mass | 264.750 g/mol |
|---|
| Monoisotopic Mass | 261.808 g/mol |
|---|
| CAS Registry Number | 116-16-5 |
|---|
| IUPAC Name | hexachloropropan-2-one |
|---|
| Traditional Name | hexachloroacetone |
|---|
| SMILES | ClC(Cl)(Cl)C(=O)C(Cl)(Cl)Cl |
|---|
| InChI Identifier | InChI=1S/C3Cl6O/c4-2(5,6)1(10)3(7,8)9 |
|---|
| InChI Key | DOJXGHGHTWFZHK-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| 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. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic oxygen compounds |
|---|
| Class | Organooxygen compounds |
|---|
| Sub Class | Carbonyl compounds |
|---|
| Direct Parent | Alpha-chloroketones |
|---|
| Alternative Parents | |
|---|
| Substituents | - Alpha-chloroketone
- Organic oxide
- Hydrocarbon derivative
- Organochloride
- Organohalogen compound
- Alkyl halide
- Alkyl chloride
- Aliphatic acyclic compound
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| 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 |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | HMDB0031489 |
|---|
| FooDB ID | FDB008067 |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | C00056531 |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | 13873693 |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 8303 |
|---|
| Kegg Compound ID | C19122 |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| 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. |
|
|---|
