| Record Information |
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| Version | 1.0 |
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| Creation Date | 2018-10-03 16:32:33 UTC |
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| Update Date | 2020-06-04 18:57:10 UTC |
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| MCDB ID | BMDB0063602 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | alpha-Hexachlorocyclohexane(HCH) |
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| Description | α-Hexachlorocyclohexane (α-HCH) is an organochloride which is one of the isomers of hexachlorocyclohexane (HCH). It is a byproduct of the production of the insecticide lindane (γ-HCH) and it is typically still contained in commercial grade lindane used as insecticide. Lindane, however, has not been produced or used in the United States for more than 20 years. At ambient temperatures it is a stable, white, powdery solid substance. As of 2009, the Stockholm Convention on Persistent Organic Pollutants classified (α-HCH) and (β-HCH) as persistent organic pollutants (POPs), due to the chemical's ability to persistence in the environment, bioaccumulative, biomagnifying, and long-range transport capacity. |
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| Structure | |
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| Synonyms | | Value | Source |
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| alpha-HCH | Kegg | | 1alpha,2alpha,3beta,4alpha,5beta,6beta-Hexachlorocyclohexane | Kegg | | alpha-Lindane | Kegg | | a-HCH | Generator | | Α-HCH | Generator | | 1a,2a,3b,4a,5b,6b-Hexachlorocyclohexane | Generator | | 1Α,2α,3β,4α,5β,6β-hexachlorocyclohexane | Generator | | a-Lindane | Generator | | Α-lindane | Generator | | a-Hexachlorocyclohexane(HCH) | Generator | | Α-hexachlorocyclohexane(HCH) | Generator | | a-Hexachlorocyclohexane | Generator | | Α-hexachlorocyclohexane | Generator |
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| Chemical Formula | C6H6Cl6 |
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| Average Molecular Weight | 290.81 |
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| Monoisotopic Molecular Weight | 287.8600664 |
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| IUPAC Name | (1R,2R,3S,4S,5S,6S)-1,2,3,4,5,6-hexachlorocyclohexane |
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| Traditional Name | α-hexachlorocyclohexane |
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| CAS Registry Number | 319-84-6 |
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| SMILES | [H][C@]1(Cl)[C@@]([H])(Cl)[C@]([H])(Cl)[C@]([H])(Cl)[C@@]([H])(Cl)[C@]1([H])Cl |
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| InChI Identifier | InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4-,5+,6+/m0/s1 |
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| InChI Key | JLYXXMFPNIAWKQ-LKPKBOIGSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as cyclohexyl halides. These are organohalogen compounds containing a monocyclic cyclohexane moiety that is substituted at one or more positions by an halogen atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organohalogen compounds |
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| Class | Alkyl halides |
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| Sub Class | Cyclohexyl halides |
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| Direct Parent | Cyclohexyl halides |
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| Alternative Parents | |
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| Substituents | - Cyclohexyl halide
- Hydrocarbon derivative
- Organochloride
- Alkyl chloride
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic compounds |
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| External Descriptors | - Organochlorine pesticides (C15214 )
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| Physical Properties |
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| State | Not Available |
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| Experimental 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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| Predicted Properties | |
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| Spectra |
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| | Spectrum Type | Description | Splash Key | Deposition Date | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0090000000-e8f65b617f7f5f42a96f | 2019-02-23 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0190000000-8b616a41ca4208ac5fac | 2019-02-23 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000f-3690000000-fc4587a672da66fa56d6 | 2019-02-23 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-9f2827279c24a3d3363a | 2019-02-23 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0090000000-a42505d727feda04abce | 2019-02-23 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f80-2090000000-462d99733ca178aae00c | 2019-02-23 | View Spectrum |
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| Concentrations |
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| Detected and Quantified | 0.02 +/- 0.0554 uM | | | details |
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| External Links |
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| HMDB ID | Not Available |
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| DrugBank ID | Not Available |
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| Phenol Explorer Compound ID | Not Available |
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| FoodDB ID | Not Available |
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| KNApSAcK ID | Not Available |
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| Chemspider ID | Not Available |
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| KEGG Compound ID | C15214 |
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| BioCyc ID | Not Available |
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| BiGG ID | Not Available |
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| Wikipedia Link | Not Available |
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| METLIN ID | Not Available |
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| PubChem Compound | Not Available |
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| PDB ID | Not Available |
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| ChEBI ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| Material Safety Data Sheet (MSDS) | Not Available |
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| General References | - Sharma HR, Kaushik A, Kaushik CP: Pesticide residues in bovine milk from a predominantly agricultural state of Haryana, India. Environ Monit Assess. 2007 Jun;129(1-3):349-57. doi: 10.1007/s10661-006-9368-5. Epub 2006 Dec 16. [PubMed:17180431 ]
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