| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-06-03 11:05:57 UTC |
|---|
| Update Date | 2016-11-09 01:22:57 UTC |
|---|
| Accession Number | CHEM043613 |
|---|
| Identification |
|---|
| Common Name | 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, 2-(2-hydroxyethoxy)ethyl |
|---|
| Class | Small Molecule |
|---|
| Description | Not Available |
|---|
| Contaminant Sources | |
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 2,3,4,5-Tetrabromo-6-{[2-(2-hydroxyethoxy)ethoxy]carbonyl}benzoate | Generator |
|
|---|
| Chemical Formula | C12H10Br4O6 |
|---|
| Average Molecular Mass | 569.822 g/mol |
|---|
| Monoisotopic Mass | 565.721 g/mol |
|---|
| CAS Registry Number | Not Available |
|---|
| IUPAC Name | 2,3,4,5-tetrabromo-6-{[2-(2-hydroxyethoxy)ethoxy]carbonyl}benzoic acid |
|---|
| Traditional Name | 2,3,4,5-tetrabromo-6-{[2-(2-hydroxyethoxy)ethoxy]carbonyl}benzoic acid |
|---|
| SMILES | OCCOCCOC(=O)C1=C(C(O)=O)C(Br)=C(Br)C(Br)=C1Br |
|---|
| InChI Identifier | InChI=1S/C12H10Br4O6/c13-7-5(11(18)19)6(8(14)10(16)9(7)15)12(20)22-4-3-21-2-1-17/h17H,1-4H2,(H,18,19) |
|---|
| InChI Key | YNGUCAIMESRZDD-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Benzenoids |
|---|
| Class | Benzene and substituted derivatives |
|---|
| Sub Class | Benzoic acids and derivatives |
|---|
| Direct Parent | Benzoic acid esters |
|---|
| Alternative Parents | |
|---|
| Substituents | - 2-halobenzoic acid or derivatives
- 3-halobenzoic acid or derivatives
- 4-halobenzoic acid or derivatives
- Halobenzoic acid or derivatives
- 2-halobenzoic acid
- 3-halobenzoic acid
- 4-halobenzoic acid
- Halobenzoic acid
- Benzoate ester
- Benzoic acid
- Benzoyl
- 1-carboxy-2-haloaromatic compound
- Bromobenzene
- Halobenzene
- Dicarboxylic acid or derivatives
- Aryl halide
- Aryl bromide
- Vinylogous halide
- Carboxylic acid ester
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Ether
- Alcohol
- Organobromide
- Organooxygen compound
- Primary alcohol
- Hydrocarbon derivative
- Organohalogen compound
- Organic oxygen compound
- Organic oxide
- Aromatic homomonocyclic compound
|
|---|
| Molecular Framework | Aromatic homomonocyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-02tj-3000390000-e8aab642b0a7940011f2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01p2-9000580000-a8a0dbd1dd4e9ba2b751 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03xs-4000900000-07eca8174329c99a4e88 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01t9-2000790000-992cbf9f12b5a7a50ccf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01ti-6000890000-15216c0755466c0a23bf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-5001900000-890f24e95863ac90df9a | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | Not Available |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
