| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 11:41:04 UTC |
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| Update Date | 2016-11-09 01:23:03 UTC |
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| Accession Number | CHEM044088 |
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| Identification |
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| Common Name | Dibutyl chlorendate |
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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 | | Value | Source |
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| Dibutyl chlorendic acid | Generator |
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| Chemical Formula | C17H20Cl6O4 |
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| Average Molecular Mass | 501.040 g/mol |
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| Monoisotopic Mass | 497.949 g/mol |
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| CAS Registry Number | 1770-80-5 |
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| IUPAC Name | 2,3-dibutyl 1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate |
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| Traditional Name | 2,3-dibutyl 1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate |
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| SMILES | CCCCOC(=O)C1C(C(=O)OCCCC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl |
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| InChI Identifier | InChI=1S/C17H20Cl6O4/c1-3-5-7-26-13(24)9-10(14(25)27-8-6-4-2)16(21)12(19)11(18)15(9,20)17(16,22)23/h9-10H,3-8H2,1-2H3 |
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| InChI Key | UJAHPBDUQZFDLA-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 | splash10-0002-2000900000-14505ef6aa250d61e1f9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000300000-9a434a78e2d950f77183 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ab9-9025000000-af0acef54cf5fc474034 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0000900000-4ea523b9b6ee6889bc77 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0007-1004900000-2c84c7d4a51f911a91c3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0bu0-9407300000-7eed5d39dc330b796ff1 | 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 | 221178 |
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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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