Record Information |
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Version | 1.0 |
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Creation Date | 2016-06-03 11:06:57 UTC |
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Update Date | 2016-11-09 01:22:57 UTC |
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Accession Number | CHEM043634 |
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Identification |
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Common Name | 1,8,9,10,11,11-Hexachloro-4-(1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-en-2-yl)tricyclo[6.2.1.02,7]undec-9-ene |
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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 | C18H12Cl12 |
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Average Molecular Mass | 653.690 g/mol |
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Monoisotopic Mass | 647.720 g/mol |
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CAS Registry Number | 26595-57-3 |
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IUPAC Name | 1,8,9,10,11,11-hexachloro-4-{1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-en-2-yl}tricyclo[6.2.1.0^{2,7}]undec-9-ene |
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Traditional Name | 1,8,9,10,11,11-hexachloro-4-{1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-en-2-yl}tricyclo[6.2.1.0^{2,7}]undec-9-ene |
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SMILES | ClC1=C(Cl)C2(Cl)C(CC1(Cl)C2(Cl)Cl)C1CCC2C(C1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl |
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InChI Identifier | InChI=1S/C18H12Cl12/c19-9-10(20)16(26)8(4-13(9,23)17(16,27)28)5-1-2-6-7(3-5)15(25)12(22)11(21)14(6,24)18(15,29)30/h5-8H,1-4H2 |
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InChI Key | RFCMCABFBMLNQF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as vinyl chlorides. These are vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organohalogen compounds |
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Class | Vinyl halides |
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Sub Class | Vinyl chlorides |
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Direct Parent | Vinyl chlorides |
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Alternative Parents | |
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Substituents | - Chloroalkene
- Haloalkene
- Vinyl chloride
- Hydrocarbon derivative
- Organochloride
- Alkyl halide
- Alkyl chloride
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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 | splash10-0f6t-0006009000-b10fd20e9c155a117c94 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000b-0009005000-0a77d7cfb55628112cbc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-9004001000-c2f02b3df4968173e38b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0000009000-aaa819b667d2115d6890 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0000009000-a6ddc1beed9e58b3a3f8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03k9-1017079000-b3f73c2ed91a01ae36e2 | 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 | 46782104 |
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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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