| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 10:29:01 UTC |
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| Update Date | 2016-11-09 01:22:50 UTC |
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| Accession Number | CHEM042985 |
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| Identification |
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| Common Name | brallobarbital |
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| Class | Small Molecule |
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| Description | Brallobarbital was a barbiturate developed in the 1920s. It has sedative and hypnotic properties, and was used for the treatment of insomnia. Brallobarbital was primarily sold as part of a combination product called Vesparax, composed of 150 mg secobarbital, 50 mg brallobarbital and 50 mg hydroxyzine. The long half-life of this combination of drugs tended to cause a hangover effect the next day, and Vesparax fell into disuse once newer drugs with lesser side effects had been developed. Vesperax reportedly was the drug that musician Jimi Hendrix supposedly overdosed on and led to his untimely death. It is no longer made. |
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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 | Not Available |
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| Chemical Formula | C10H11BrN2O3 |
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| Average Molecular Mass | 287.113 g/mol |
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| Monoisotopic Mass | 285.995 g/mol |
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| CAS Registry Number | 561-86-4 |
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| IUPAC Name | 5-(2-bromoprop-2-en-1-yl)-4,6-dihydroxy-5-(prop-2-en-1-yl)-2,5-dihydropyrimidin-2-one |
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| Traditional Name | brallobarbital |
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| SMILES | OC1=NC(=O)N=C(O)C1(CC=C)CC(Br)=C |
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| InChI Identifier | InChI=1S/C10H11BrN2O3/c1-3-4-10(5-6(2)11)7(14)12-9(16)13-8(10)15/h3H,1-2,4-5H2,(H2,12,13,14,15,16) |
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| InChI Key | DYODAJAEQDVYFX-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as barbituric acid derivatives. Barbituric acid derivatives are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Diazines |
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| Sub Class | Pyrimidines and pyrimidine derivatives |
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| Direct Parent | Barbituric acid derivatives |
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| Alternative Parents | |
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| Substituents | - Barbiturate
- N-acyl urea
- Ureide
- 1,3-diazinane
- Dicarboximide
- Carbonic acid derivative
- Urea
- Haloalkene
- Vinyl halide
- Vinyl bromide
- Azacycle
- Bromoalkene
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organonitrogen compound
- Organobromide
- Organohalogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Organic nitrogen compound
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic 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 | splash10-000i-0090000000-86f2417a858bf4ec1b1c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01b9-0790000000-6e862feadf36d62417b4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-6900000000-62bc79308dd1e3eab82a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0930000000-cf98bd843318f408ba69 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9040000000-54d341a28fb48bf823e0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-006x-9840000000-f2a230cc6a8ada8c58a2 | 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 | Brallobarbital |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 68416 |
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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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