Record Information |
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Version | 1.0 |
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Creation Date | 2016-11-21 20:29:26 UTC |
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Update Date | 2016-11-21 20:29:26 UTC |
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Accession Number | CHEM055730 |
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Identification |
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Common Name | 2,2',3,3',4,5,5',6,6'-nonachloro-4'-(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 | C18H2Cl12 |
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Average Molecular Mass | 643.610 g/mol |
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Monoisotopic Mass | 637.642 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 2,2',3,3',4,5,5',6,6'-nonachloro-4'-(2,4,5-trichlorophenyl)-1,1'-biphenyl |
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Traditional Name | 2,2',3,3',4,5,5',6,6'-nonachloro-4'-(2,4,5-trichlorophenyl)-1,1'-biphenyl |
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SMILES | ClC1=CC(Cl)=C(Cl)C=C1C1=C(Cl)C(Cl)=C(C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl |
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InChI Identifier | InChI=1S/C18H2Cl12/c19-4-2-6(21)5(20)1-3(4)7-10(22)12(24)8(13(25)11(7)23)9-14(26)16(28)18(30)17(29)15(9)27/h1-2H |
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InChI Key | OYROSSJZHDXNFC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as p-terphenyls. These are terphenyls with a structure containing the 1,4-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 | P-terphenyls |
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Alternative Parents | |
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Substituents | - Para-terphenyl
- Polychlorinated biphenyl
- Chlorinated biphenyl
- Biphenyl
- 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-0000009000-989674b856a29d0d0336 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0000009000-c0908105ac517bbc5fcc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0000039000-6b66d7e8541991a03d16 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0000009000-191d8a5f2a726265ac3b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0000009000-191d8a5f2a726265ac3b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-0000119000-58c27f611e924a5aa52c | 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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