| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-11-21 20:30:18 UTC |
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| Update Date | 2016-11-21 20:30:18 UTC |
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| Accession Number | CHEM055750 |
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| Identification |
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| Common Name | (+)alpha-hexabromocyclododecane |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C12H18Br6 |
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| Average Molecular Mass | 641.700 g/mol |
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| Monoisotopic Mass | 635.651 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | (1R,2S,5S,6R,9S,10S)-1,2,5,6,9,10-hexabromocyclododecane |
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| Traditional Name | (1R,2S,5S,6R,9S,10S)-1,2,5,6,9,10-hexabromocyclododecane |
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| SMILES | Br[C@H]1CC[C@@H](Br)[C@@H](Br)CC[C@H](Br)[C@H](Br)CC[C@@H]1Br |
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| InChI Identifier | InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2/t7-,8-,9+,10+,11-,12-/m0/s1 |
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| InChI Key | DEIGXXQKDWULML-URIQBSJHSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as organobromides. Organobromides are compounds containing a chemical bond between a carbon atom and a bromine atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organohalogen compounds |
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| Class | Organobromides |
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| Sub Class | Not Available |
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| Direct Parent | Organobromides |
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| Alternative Parents | |
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| Substituents | - Hydrocarbon derivative
- Organobromide
- Alkyl halide
- Alkyl bromide
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0000009000-d87b750707a6ab8859a6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0000009000-d87b750707a6ab8859a6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0550-1000469000-babd0a9a01c07734e909 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0000009000-19d693853e5d4191bc89 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0000009000-c07610da659bb269aabc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f89-0000379000-cc476f96a8e23579e6ab | 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 | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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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 | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 73425481 |
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| Kegg Compound ID | Not Available |
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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 | Not Available |
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