| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 10:05:27 UTC |
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| Update Date | 2016-11-09 01:22:46 UTC |
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| Accession Number | CHEM042686 |
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| Identification |
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| Common Name | 2-Ethylhexyl 2,3,4,5-tetrabromobenzoate |
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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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| 2-Ethylhexyl 2,3,4,5-tetrabromobenzoate | MeSH | | 2-Ethylhexyl 2,3,4,5-tetrabromobenzoic acid | Generator |
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| Chemical Formula | C15H18Br4O2 |
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| Average Molecular Mass | 549.923 g/mol |
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| Monoisotopic Mass | 545.804 g/mol |
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| CAS Registry Number | 183658-27-7 |
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| IUPAC Name | 2-ethylhexyl 2,3,4,5-tetrabromobenzoate |
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| Traditional Name | 2-ethylhexyl 2,3,4,5-tetrabromobenzoate |
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| SMILES | CCCCC(CC)COC(=O)C1=CC(Br)=C(Br)C(Br)=C1Br |
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| InChI Identifier | InChI=1S/C15H18Br4O2/c1-3-5-6-9(4-2)8-21-15(20)10-7-11(16)13(18)14(19)12(10)17/h7,9H,3-6,8H2,1-2H3 |
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| InChI Key | HVDXCGSGEQKWGB-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
- Aryl halide
- Vinylogous halide
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- 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 | splash10-01ot-0800390000-c395f4b144b148db93d4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03xr-7900520000-703a46e1c997b7d99808 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-066u-9000400000-1f9b145d1157596d5b69 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0000190000-eb6cfdd972fd8f9a6ede | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001l-0202950000-4b97fc4c521b18e1757d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001r-7007900000-beba2ecc0f25602a02ac | 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 | 71316600 |
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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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