| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 04:47:32 UTC |
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| Update Date | 2016-11-09 01:15:42 UTC |
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| Accession Number | CHEM017973 |
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| Identification |
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| Common Name | Tetrabromophenolphthalein ethyl ester |
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| Class | Small Molecule |
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| Description | Not Available |
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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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| Ethyl 2-[(3,5-dibromo-4-hydroxyphenyl)(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid | Generator | | TBPPE | MeSH | | Tetrabromophenolphthalein ethyl ester | MeSH | | Tetrabromophenolphthalein ethyl ester, potassium salt | MeSH |
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| Chemical Formula | C22H14Br4O4 |
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| Average Molecular Mass | 661.966 g/mol |
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| Monoisotopic Mass | 657.763 g/mol |
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| CAS Registry Number | 1176-74-5 |
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| IUPAC Name | ethyl 2-[(3,5-dibromo-4-hydroxyphenyl)(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate |
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| Traditional Name | ethyl 2-[(3,5-dibromo-4-hydroxyphenyl)(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate |
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| SMILES | CCOC(=O)C1=CC=CC=C1C(C1=CC(Br)=C(O)C(Br)=C1)=C1C=C(Br)C(=O)C(Br)=C1 |
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| InChI Identifier | InChI=1S/C22H14Br4O4/c1-2-30-22(29)14-6-4-3-5-13(14)19(11-7-15(23)20(27)16(24)8-11)12-9-17(25)21(28)18(26)10-12/h3-10,27H,2H2,1H3 |
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| InChI Key | SQFXATUXPUCFFO-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. |
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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 | Diphenylmethanes |
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| Direct Parent | Diphenylmethanes |
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| Alternative Parents | |
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| Substituents | - Diphenylmethane
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- Quinomethane
- P-quinomethane
- 2-halophenol
- 2-bromophenol
- Bromobenzene
- Phenol
- Halobenzene
- Aryl halide
- Aryl bromide
- Alpha-haloketone
- Ketone
- Cyclic ketone
- Carboxylic acid ester
- Bromoalkene
- Haloalkene
- Vinyl halide
- Carboxylic acid derivative
- Vinyl bromide
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organobromide
- Organohalogen compound
- Organic oxygen 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0000009000-803eb61b0161f2ebc040 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-08fr-0100019000-aa93ca2203d7b9b52dd0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0bu0-1200393000-a2a430cc113ab8ded8e3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000009000-b2698b1fbc7d36fa8761 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0bt9-1000039000-81b6154206b2781cfb1f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-2000094000-b61d2da9f693d24eea43 | 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 | 92873 |
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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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