| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 13:52:00 UTC |
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| Update Date | 2016-11-09 01:23:26 UTC |
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| Accession Number | CHEM045971 |
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| Identification |
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| Common Name | Difebarbamate |
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| Class | Small Molecule |
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| Description | Difebarbamate (INN) is a tranquilizer of the barbiturate and carbamate families which is used in Europe as a component of a combination drug formulation referred to as tetrabamate (Atrium, Sevrium). |
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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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| Difebarbamic acid | Generator |
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| Chemical Formula | C28H42N4O9 |
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| Average Molecular Mass | 578.663 g/mol |
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| Monoisotopic Mass | 578.295 g/mol |
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| CAS Registry Number | 15687-09-9 |
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| IUPAC Name | [(1-butoxy-3-{3-[3-butoxy-2-(C-hydroxycarbonimidoyloxy)propyl]-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl}propan-2-yl)oxy]carboximidic acid |
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| Traditional Name | difebarbamate |
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| SMILES | CCCCOCC(CN1C(=O)N(CC(COCCCC)OC(O)=N)C(=O)C(CC)(C1=O)C1=CC=CC=C1)OC(O)=N |
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| InChI Identifier | InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36) |
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| InChI Key | GJJRIOLBUILIGK-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
- Monocyclic benzene moiety
- 1,3-diazinane
- Benzenoid
- Dicarboximide
- Carbamic acid ester
- Carbonic acid derivative
- Urea
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Azacycle
- Organic oxygen compound
- Organic oxide
- Organopnictogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic 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 | splash10-03fr-7000090000-ae9a6506bd2385fe7b67 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ap0-9324770000-e108bc2f561236bdf8c7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-08fu-9101100000-070e9e51e371ea9202a5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-9000140000-1e5247b611500dbba65d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9012100000-53f131918e182c6ed5bc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9122000000-456913c7bcad239d7b3f | 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 | Difebarbamate |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 71880 |
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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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