| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 11:00:45 UTC |
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| Update Date | 2016-11-09 01:22:56 UTC |
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| Accession Number | CHEM043526 |
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| Identification |
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| Common Name | acecarbromal |
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| Class | Small Molecule |
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| Description | Acecarbromal (INN) (brand names Sedamyl, Abasin, Carbased, Paxarel, Sedacetyl, numerous others), also known as acetylcarbromal and acetyladalin, is a hypnotic and sedative drug of the ureide (acylurea) group discovered by Bayer in 1917 that was formerly marketed in the United States and Europe. It is also used in combination with extract of quebracho and vitamin E as a treatment for erectile dysfunction under the brand name Afrodor in Europe. Acecarbromal is structurally related to the barbiturates, which are basically cyclized ureas. Prolonged use is not recommended as it can cause bromine poisoning. |
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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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| Paxarel | Kegg | | Acetylcarbobromal | MeSH | | Abasin | MeSH |
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| Chemical Formula | C9H15BrN2O3 |
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| Average Molecular Mass | 279.134 g/mol |
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| Monoisotopic Mass | 278.027 g/mol |
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| CAS Registry Number | 77-66-7 |
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| IUPAC Name | 3-(2-bromo-2-ethyl-1-hydroxybutylidene)-1-(1-hydroxyethylidene)urea |
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| Traditional Name | 3-(2-bromo-2-ethyl-1-hydroxybutylidene)-1-(1-hydroxyethylidene)urea |
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| SMILES | CCC(Br)(CC)C(O)=NC(=O)N=C(C)O |
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| InChI Identifier | InChI=1S/C9H15BrN2O3/c1-4-9(10,5-2)7(14)12-8(15)11-6(3)13/h4-5H2,1-3H3,(H2,11,12,13,14,15) |
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| InChI Key | SAZUGELZHZOXHB-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as n,n'-diacyl ureas. N,N'-diacyl ureas are compounds containing a N-acyl group on each nitrogen atom of an urea. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Organic carbonic acids and derivatives |
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| Sub Class | Ureas |
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| Direct Parent | N,N'-diacyl ureas |
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| Alternative Parents | |
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| Substituents | - N,n'-diacyl urea
- N-acyl urea
- N-acyl-amine
- Dicarboximide
- Acetamide
- Carboxylic acid derivative
- Organooxygen compound
- Organonitrogen compound
- Organobromide
- Organohalogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Alkyl halide
- Alkyl bromide
- Hydrocarbon derivative
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic 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 | splash10-01td-3980000000-efd1821b6e9ea8be1f91 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01p6-8970000000-e04a506e4553456367ae | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014j-3900000000-71c205b458cf66c80ef5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004l-4290000000-5c4256cd64beb8676a6d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052f-5790000000-7758a7d8558160427b28 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01ox-9600000000-98880903782d55c8b196 | 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 | Acecarbromal |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 6489 |
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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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