Record Information |
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Version | 1.0 |
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Creation Date | 2016-06-03 11:41:12 UTC |
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Update Date | 2016-11-09 01:23:03 UTC |
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Accession Number | CHEM044089 |
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Identification |
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Common Name | Di-2-ethylhexyl chlorendate |
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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 | Value | Source |
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2,3-Bis(2-ethylhexyl) 1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid | Generator |
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Chemical Formula | C25H36Cl6O4 |
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Average Molecular Mass | 613.260 g/mol |
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Monoisotopic Mass | 610.074 g/mol |
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CAS Registry Number | 4827-55-8 |
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IUPAC Name | 2,3-bis(2-ethylhexyl) 1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate |
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Traditional Name | 2,3-bis(2-ethylhexyl) 1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate |
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SMILES | CCCCC(CC)COC(=O)C1C(C(=O)OCC(CC)CCCC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl |
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InChI Identifier | InChI=1S/C25H36Cl6O4/c1-5-9-11-15(7-3)13-34-21(32)17-18(22(33)35-14-16(8-4)12-10-6-2)24(29)20(27)19(26)23(17,28)25(24,30)31/h15-18H,5-14H2,1-4H3 |
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InChI Key | ONIHOIFWLALAQH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Dicarboxylic acids and derivatives |
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Direct Parent | Dicarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Vinyl chloride
- Vinyl halide
- Haloalkene
- Chloroalkene
- Organooxygen compound
- Organochloride
- Organohalogen compound
- Organic oxide
- Organic oxygen compound
- Alkyl chloride
- Alkyl halide
- Carbonyl group
- Hydrocarbon derivative
- 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 | splash10-03di-0900208000-5d8f9eba79d7e71eab5b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-6900101000-c92cd97b49f190a5ae1b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-08ml-9412000000-3ae9aa8975a87bd2c9ba | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0100209000-472472816f04325e1c50 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-06tb-1403915000-dc97f3e9814239fa69f0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9703110000-af6aff18e78b3872e8b2 | 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 | 95591 |
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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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