| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 02:20:17 UTC |
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| Update Date | 2016-11-09 01:19:11 UTC |
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| Accession Number | CHEM031028 |
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| Identification |
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| Common Name | Hexabromodiphenyl ethers |
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| Class | Small Molecule |
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| Description | Persistent environmental pollutant, detected in human breast milk and fish. |
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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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| Benzene, 1,1'-oxybis-, hexabromo deriv | HMDB | | Benzene, 1,1'-oxybis-, hexabromo deriv. | HMDB | | Diphenyl ether, hexabromo derivative | HMDB | | Hexabromodiphenyl ether | HMDB | | Hexabromodiphenyl oxide | HMDB | | Hexabromophenoxybenzene | HMDB |
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| Chemical Formula | C12H4Br6O |
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| Average Molecular Mass | 643.584 g/mol |
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| Monoisotopic Mass | 637.536 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 1,3,5-tribromo-2-(2,3,5-tribromophenoxy)benzene |
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| Traditional Name | 1,3,5-tribromo-2-(2,3,5-tribromophenoxy)benzene |
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| SMILES | BrC1=CC(Br)=C(OC2=CC(Br)=CC(Br)=C2Br)C(Br)=C1 |
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| InChI Identifier | InChI=1S/C12H4Br6O/c13-5-2-8(16)12(9(17)3-5)19-10-4-6(14)1-7(15)11(10)18/h1-4H |
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| InChI Key | OJMHGSMSQZEBFH-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as bromodiphenyl ethers. Bromodiphenyl ethers are compounds that contain two benzene groups linked to each other via an ether bond, and where at least one ring is substituted with a bromo group. |
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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 | Diphenylethers |
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| Direct Parent | Bromodiphenyl ethers |
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| Alternative Parents | |
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| Substituents | - Bromodiphenyl ether
- Diaryl ether
- Phenoxy compound
- Phenol ether
- Halobenzene
- Bromobenzene
- Aryl halide
- Aryl bromide
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organobromide
- 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-000g-0214389000-4035ca2d8676f6adb7cd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0000009000-b4a2b864c22047c44786 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0000009000-e11ceaa88c4bd146a1de | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0000009000-17aa8dff2d4922262ff5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0000009000-93a2bb52d20016029f04 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0000009000-a84c74601575aafd5a39 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-0001019000-75097c7d36c0b7cc6a28 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0000009000-e6acdfa82a26ae7e228b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0000009000-e6acdfa82a26ae7e228b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f89-0006896000-d4182ac41022917c90f6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0000009000-36ea251732d85a115164 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0000009000-36ea251732d85a115164 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-0000009000-36ea251732d85a115164 | 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 | HMDB0037515 |
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| FooDB ID | FDB016594 |
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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 | 34359 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 37454 |
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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 | |
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