Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:45:18 UTC |
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Update Date | 2022-03-07 02:53:06 UTC |
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HMDB ID | HMDB0031762 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Carbadox |
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Description | Carbadox is found in animal foods. Animal growth promoter especially for pigs. Banned in the EU. Carbadox is a permitted in USA subject to a 45-day withdrawal period (2001) Carbadox is a drug that combats parasite infection. In early 2004 it was banned by the Canadian government as a livestock feed additive and for human consumption. The European Union also forbids the use of Carbadox at any level. It is approved in the United States for use in swine for up to 42 days before slaughter |
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Structure | COC(=O)N\N=C\C1=N(=O)C2=C(C=CC=C2)N(=O)=C1 InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7H,1H3,(H,13,16)/b12-6+ |
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Synonyms | Value | Source |
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Mecadox | Kegg | Fortigro | HMDB | Getroxel | HMDB, MeSH | GS 6244 | HMDB | Methyl (2-quinoxalinylmethylene)hydrazinecarboxylate N,n'-dioxide, 9ci | HMDB | Methyl 3-(2-quinoxalinylmethylene)carbazate N1,N4-dioxide, 8ci | HMDB | Fortrigo | MeSH |
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Chemical Formula | C11H10N4O4 |
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Average Molecular Weight | 262.2215 |
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Monoisotopic Molecular Weight | 262.070204828 |
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IUPAC Name | N'-[(1E)-(1,4-dioxo-1λ⁵,4λ⁵-quinoxalin-2-yl)methylidene]methoxycarbohydrazide |
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Traditional Name | carbadox |
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CAS Registry Number | 6804-07-5 |
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SMILES | COC(=O)N\N=C\C1=N(=O)C2=C(C=CC=C2)N(=O)=C1 |
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InChI Identifier | InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7H,1H3,(H,13,16)/b12-6+ |
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InChI Key | OVGGLBAWFMIPPY-WUXMJOGZSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazanaphthalenes |
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Sub Class | Benzodiazines |
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Direct Parent | Quinoxalines |
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Alternative Parents | |
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Substituents | - Quinoxaline
- Pyrazine
- Pyrazinium
- Benzenoid
- Heteroaromatic compound
- Carbonic acid derivative
- Azacycle
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 239.5 - 240 °C | 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 | Experimental Collision Cross Sections |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Carbadox GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-3970000000-3037b7a5857e4305f479 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Carbadox 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 - Carbadox 10V, Positive-QTOF | splash10-03di-1090000000-acfd5f3199bf3a581384 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbadox 20V, Positive-QTOF | splash10-03di-1090000000-51c02229637aaea8813d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbadox 40V, Positive-QTOF | splash10-000i-9000000000-adeec8ad9da91723b12f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbadox 10V, Negative-QTOF | splash10-03di-4090000000-8d770403588b6d80e7e6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbadox 20V, Negative-QTOF | splash10-01oy-9080000000-56bde0011f61f7a80608 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbadox 40V, Negative-QTOF | splash10-0a4m-9340000000-6d6688b016e13dda7fc4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbadox 10V, Positive-QTOF | splash10-03di-0090000000-85154d7ac4c387cf3923 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbadox 20V, Positive-QTOF | splash10-08fr-0190000000-634be1693ff1e5dcb730 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbadox 40V, Positive-QTOF | splash10-0a4i-3900000000-91dc5d49ec6d3023d7a2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbadox 10V, Negative-QTOF | splash10-03di-0090000000-a0b3f9ff2bed8d0db7bc | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbadox 20V, Negative-QTOF | splash10-0006-9240000000-97a02e7662b3a6380e5b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbadox 40V, Negative-QTOF | splash10-0006-9000000000-5fe5feb7921a4b681f8e | 2021-09-23 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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