Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-19 03:37:09 UTC |
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Update Date | 2016-11-09 01:14:22 UTC |
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Accession Number | CHEM011339 |
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Identification |
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Common Name | bis(2-Ethylhexyl)-3,4,5,6- tetrabromophthalate (TBPH) |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | - HPV EPA Chemicals
- ToxCast & Tox21 Chemicals
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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-tetrabromobenzene-1,2-dicarboxylic acid | Generator | Bis(2-ethylhexyl) 2,3,4,5-tetrabromophthalate | MeSH | Di(2-ethylhexyl)tetrabromophthalate | MeSH |
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Chemical Formula | C24H34Br4O4 |
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Average Molecular Mass | 706.148 g/mol |
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Monoisotopic Mass | 701.919 g/mol |
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CAS Registry Number | 26040-51-7 |
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IUPAC Name | 1,2-bis(2-ethylhexyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate |
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Traditional Name | 1,2-bis(2-ethylhexyl) 3,4,5,6-tetrabromophthalate |
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SMILES | CCCCC(CC)COC(=O)C1=C(C(=O)OCC(CC)CCCC)C(Br)=C(Br)C(Br)=C1Br |
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InChI Identifier | InChI=1S/C24H34Br4O4/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 | UUEDINPOVKWVAZ-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
- 2-halobenzoic acid or derivatives
- 3-halobenzoic acid or derivatives
- Halobenzoic acid or derivatives
- 4-halobenzoic acid or derivatives
- Benzoyl
- Bromobenzene
- Halobenzene
- Aryl bromide
- Dicarboxylic acid or derivatives
- Aryl halide
- Vinylogous halide
- Carboxylic acid ester
- Carboxylic acid derivative
- Organooxygen compound
- Organobromide
- Organohalogen compound
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- 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 | splash10-0w29-1900031700-6384d678f7903457a6d1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-6900020100-177771063c7c4a719b39 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-06r6-9400110000-11ac6aac3bc75180577b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0100030900-e818befc361735ad54c2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0gw0-0400191300-e3b1268d9626fa2d3515 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9300741000-005261c08eb531ad3fc0 | 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 | 117291 |
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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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