Record Information |
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Version | 1.0 |
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Creation Date | 2016-06-03 11:42:05 UTC |
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Update Date | 2016-11-09 01:23:03 UTC |
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Accession Number | CHEM044102 |
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Identification |
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Common Name | 1,2-bis(2-ethylhexyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate |
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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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1,2-Bis(2-ethylhexyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylic acid | Generator |
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Chemical Formula | C24H34Cl4O4 |
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Average Molecular Mass | 528.330 g/mol |
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Monoisotopic Mass | 526.121 g/mol |
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CAS Registry Number | 34832-88-7 |
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IUPAC Name | 1,2-bis(2-ethylhexyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate |
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Traditional Name | 1,2-bis(2-ethylhexyl) 3,4,5,6-tetrachlorophthalate |
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SMILES | CCCCC(CC)COC(=O)C1=C(C(=O)OCC(CC)CCCC)C(Cl)=C(Cl)C(Cl)=C1Cl |
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InChI Identifier | InChI=1S/C24H34Cl4O4/c1-5-9-11-15(7-3)13-31-23(29)17-18(20(26)22(28)21(27)19(17)25)24(30)32-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3 |
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InChI Key | BELGUQVGZMFEAQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
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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 | Benzoic acids and derivatives |
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Direct Parent | Benzoic acid esters |
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Alternative Parents | |
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Substituents | - Benzoate ester
- Halobenzoic acid or derivatives
- 4-halobenzoic acid or derivatives
- 3-halobenzoic acid or derivatives
- 2-halobenzoic acid or derivatives
- Benzoyl
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Aryl halide
- Dicarboxylic acid or derivatives
- Vinylogous halide
- Carboxylic acid ester
- Carboxylic acid derivative
- Organochloride
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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 | splash10-01t9-0903080000-ef37fd51dae4a2d6431b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-6901010000-3c73c01269cbb2a7a1b4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-08fu-9410000000-7d84af0b231a2c3150a5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0102090000-cc381eb984864dabb047 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03fr-1526970000-49648371c2e21086bd9b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9345100000-5d44dc2d360e0787f361 | 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 | 118190 |
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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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