| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-11-21 12:51:17 UTC |
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| Update Date | 2016-11-21 12:51:17 UTC |
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| Accession Number | CHEM049855 |
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| Identification |
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| Common Name | 2,2',3,4,6,6'-hexachloro-5-(2,4,5-trichlorophenyl)-1,1'-biphenyl |
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| Class | Small Molecule |
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| Description | Not Available |
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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 | C18H5Cl9 |
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| Average Molecular Mass | 540.290 g/mol |
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| Monoisotopic Mass | 535.759 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 2,2',3,4,6,6'-hexachloro-5-(2,4,5-trichlorophenyl)-1,1'-biphenyl |
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| Traditional Name | 2,2',3,4,6,6'-hexachloro-5-(2,4,5-trichlorophenyl)-1,1'-biphenyl |
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| SMILES | ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C(=C(Cl)C(Cl)=C1Cl)C1=C(Cl)C=CC=C1Cl |
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| InChI Identifier | InChI=1S/C18H5Cl9/c19-7-2-1-3-8(20)13(7)14-15(24)12(16(25)18(27)17(14)26)6-4-10(22)11(23)5-9(6)21/h1-5H |
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| InChI Key | KBKFDMARONLVBS-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as m-terphenyls. These are terphenyls with a structure containing the 1,3-diphenylbenzene skeleton. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Terphenyls |
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| Direct Parent | M-terphenyls |
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| Alternative Parents | |
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| Substituents | - Meta-terphenyl
- Polychlorinated biphenyl
- Chlorinated biphenyl
- Biphenyl
- 1,3-dichlorobenzene
- Halobenzene
- Chlorobenzene
- Aryl halide
- Aryl chloride
- Hydrocarbon derivative
- Organochloride
- Organohalogen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic 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-0000090000-b69fd634d9a694bf4d5e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0000090000-c361977407a65bcecb0d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-1000390000-f02db147b21af640c321 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0000090000-8c18c5f0e31be0d7c68f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0000090000-526155c2b6c220f85d1d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-0001190000-3ca55bc52d97b166a95e | 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 | Not Available |
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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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