| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 04:35:27 UTC |
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| Update Date | 2016-11-09 01:15:39 UTC |
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| Accession Number | CHEM017736 |
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| Identification |
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| Common Name | Bromophenol blue |
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| Class | Small Molecule |
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| Description | 3H-2,1-Benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 3,5-dibromo-4-hydroxyphenyl groups. It is used as a laboratory indicator, changing from yellow below pH 3 to purple at pH 4.6, and as a size marker for monitoring the progress of agarose gel and polyacrylamide gel electrophoresis. It has also been used as an industrial dye. |
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| Contaminant Sources | - STOFF IDENT Compounds
- 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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| 3',3'',5',5''-Tetrabromophenolsulfonephthalein | ChEBI | | 3',3'',5',5''-Tetrabromophenolsulfophthalein | ChEBI | | Bromophenol blue, sultone form | ChEBI | | 3',3'',5',5''-Tetrabromophenolsulphonephthalein | Generator | | 3',3'',5',5''-Tetrabromophenolsulphophthalein | Generator | | Blue, bromphenol | MeSH | | Blue, tetrabromophenol | MeSH | | Tetrabromophenol blue | MeSH | | Bromophenol blue | MeSH | | Bromphenol blue | MeSH | | Blue, bromophenol | MeSH |
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| Chemical Formula | C19H10Br4O5S |
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| Average Molecular Mass | 669.960 g/mol |
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| Monoisotopic Mass | 665.698 g/mol |
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| CAS Registry Number | 115-39-9 |
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| IUPAC Name | 3,3-bis(3,5-dibromo-4-hydroxyphenyl)-3H-2,1λ⁶-benzoxathiole-1,1-dione |
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| Traditional Name | bromophenol blue |
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| SMILES | OC1=C(Br)C=C(C=C1Br)C1(OS(=O)(=O)C2=CC=CC=C12)C1=CC(Br)=C(O)C(Br)=C1 |
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| InChI Identifier | InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H |
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| InChI Key | UDSAIICHUKSCKT-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzofurans |
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| Sub Class | Benzofuranones |
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| Direct Parent | Benzofuranones |
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| Alternative Parents | |
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| Substituents | - Benzofuranone
- Phthalide
- Benzoxathiole
- 2-halophenol
- 2-bromophenol
- Bromobenzene
- Phenol
- Halobenzene
- Aryl bromide
- Aryl halide
- Monocyclic benzene moiety
- Benzenoid
- Organosulfonic acid ester
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Oxacycle
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organobromide
- Organohalogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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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 | splash10-014i-0000019000-3552c09445abf532890e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0100119000-3951a8a6bca3311e3046 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0kbf-3931231000-53c41a582e7a1e0f6b52 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0000029000-5eaa1001dd691eb3f96c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0040029000-8f4883d142b15586801c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-0190231000-7cc4aa6726ceafb54775 | 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 | Bromophenol blue |
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| Chemspider ID | Not Available |
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| ChEBI ID | 59424 |
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| PubChem Compound ID | 8272 |
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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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