Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 02:36:51 UTC |
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Update Date | 2022-09-22 17:44:21 UTC |
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HMDB ID | HMDB0248870 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Barbital |
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Description | Barbital, also known as barbitone or DEBA, 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. Based on a literature review a significant number of articles have been published on Barbital. This compound has been identified in human blood as reported by (PMID: 31557052 ). Barbital is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Barbital is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13) |
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Synonyms | Value | Source |
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2,4,6(1H,3H,5H)-Pyrimidinetrione | ChEBI | 5,5-Diethyl-pyrimidine-2,4,6-trione | ChEBI | 5,5-Diethylpyrimidine-2,4,6(1H,3H,5H)-trione | ChEBI | Barbitone | ChEBI | DEBA | ChEBI | Diethylmalonyl urea | ChEBI | Veronal | ChEBI | Diemal | HMDB | Medinal | HMDB | Ethylbarbital | HMDB | Diethylmalonylurea | HMDB | Dormileno | HMDB | Barbital faes brand | HMDB | Faes brand OF barbital | HMDB | 5,5-Diethylbarbitate | HMDB | 5,5-Diethylbarbitic acid | HMDB | Barbital | ChEBI |
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Chemical Formula | C8H12N2O3 |
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Average Molecular Weight | 184.1925 |
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Monoisotopic Molecular Weight | 184.08479226 |
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IUPAC Name | 5,5-diethyl-1,3-diazinane-2,4,6-trione |
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Traditional Name | barbital |
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CAS Registry Number | Not Available |
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SMILES | CCC1(CC)C(=O)NC(=O)NC1=O |
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InChI Identifier | InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13) |
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InChI Key | FTOAOBMCPZCFFF-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
- Urea
- Carbonic acid derivative
- Carboxylic acid derivative
- Azacycle
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Barbital,1TMS,isomer #1 | CCC1(CC)C(=O)NC(=O)N([Si](C)(C)C)C1=O | 1521.8 | Semi standard non polar | 33892256 | Barbital,1TMS,isomer #1 | CCC1(CC)C(=O)NC(=O)N([Si](C)(C)C)C1=O | 1670.3 | Standard non polar | 33892256 | Barbital,1TMS,isomer #1 | CCC1(CC)C(=O)NC(=O)N([Si](C)(C)C)C1=O | 2599.6 | Standard polar | 33892256 | Barbital,2TMS,isomer #1 | CCC1(CC)C(=O)N([Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=O | 1508.2 | Semi standard non polar | 33892256 | Barbital,2TMS,isomer #1 | CCC1(CC)C(=O)N([Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=O | 1725.2 | Standard non polar | 33892256 | Barbital,2TMS,isomer #1 | CCC1(CC)C(=O)N([Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=O | 2128.0 | Standard polar | 33892256 | Barbital,1TBDMS,isomer #1 | CCC1(CC)C(=O)NC(=O)N([Si](C)(C)C(C)(C)C)C1=O | 1754.5 | Semi standard non polar | 33892256 | Barbital,1TBDMS,isomer #1 | CCC1(CC)C(=O)NC(=O)N([Si](C)(C)C(C)(C)C)C1=O | 1909.5 | Standard non polar | 33892256 | Barbital,1TBDMS,isomer #1 | CCC1(CC)C(=O)NC(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2661.2 | Standard polar | 33892256 | Barbital,2TBDMS,isomer #1 | CCC1(CC)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O | 1937.1 | Semi standard non polar | 33892256 | Barbital,2TBDMS,isomer #1 | CCC1(CC)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2185.4 | Standard non polar | 33892256 | Barbital,2TBDMS,isomer #1 | CCC1(CC)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2277.6 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - Barbital CI-B (Non-derivatized) | splash10-000i-0900000000-90fb45d882d2c3ed038f | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Barbital EI-B (Non-derivatized) | splash10-052f-9400000000-fa1289872f9f35015abc | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Barbital EI-B (Non-derivatized) | splash10-052f-9500000000-856a7fe5dbfd28d00c38 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Barbital EI-B (Non-derivatized) | splash10-0a4l-2900000000-42c0874d0bac13cc2d94 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Barbital EI-B (Non-derivatized) | splash10-0a4u-5900000000-497f9ee367181a6df30a | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Barbital GC-MS (Non-derivatized) - 70eV, Positive | splash10-004l-5900000000-3c6687662491f8ac6aee | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Barbital GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Barbital 10V, Positive-QTOF | splash10-000i-0900000000-c495e9edac16920b65b4 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Barbital 20V, Positive-QTOF | splash10-03di-7900000000-627b3602d7bf9ff96913 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Barbital 40V, Positive-QTOF | splash10-01bc-9000000000-d5dcaa6c067db4967029 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Barbital 10V, Negative-QTOF | splash10-000x-5900000000-f428d3f140303ddec9f7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Barbital 20V, Negative-QTOF | splash10-0006-9500000000-d71d709919480c7a3bc3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Barbital 40V, Negative-QTOF | splash10-000x-9200000000-52b1e79e0c2b3207d3bd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Barbital 10V, Positive-QTOF | splash10-000i-0900000000-8f066f6c9186aa8a423c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Barbital 20V, Positive-QTOF | splash10-0a4i-2900000000-79cebb3b5178fd42c3ee | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Barbital 40V, Positive-QTOF | splash10-00r2-9100000000-3dc4615a6b3e3654eeca | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Barbital 10V, Negative-QTOF | splash10-001i-0900000000-3869e238b86b938f0f0e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Barbital 20V, Negative-QTOF | splash10-0006-9300000000-79aafc1759978cac7fa6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Barbital 40V, Negative-QTOF | splash10-0006-9000000000-8313d221f9f4df0b679a | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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