Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 23:47:08 UTC |
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Update Date | 2021-09-26 22:56:03 UTC |
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HMDB ID | HMDB0246772 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 5-Chlorouracil |
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Description | 5-Chlorouracil belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review a significant number of articles have been published on 5-Chlorouracil. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-chlorouracil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Chlorouracil 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/C4H3ClN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) |
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Synonyms | Not Available |
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Chemical Formula | C4H3ClN2O2 |
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Average Molecular Weight | 146.53 |
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Monoisotopic Molecular Weight | 145.988305 |
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IUPAC Name | 5-chloro-1,2,3,4-tetrahydropyrimidine-2,4-dione |
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Traditional Name | 5-chlorouracil |
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CAS Registry Number | Not Available |
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SMILES | ClC1=CNC(=O)NC1=O |
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InChI Identifier | InChI=1S/C4H3ClN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) |
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InChI Key | ZFTBZKVVGZNMJR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
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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 | Halopyrimidines |
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Alternative Parents | |
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Substituents | - Halopyrimidine
- Pyrimidone
- Aryl chloride
- Aryl halide
- Hydropyrimidine
- Heteroaromatic compound
- Vinylogous amide
- Lactam
- Urea
- Azacycle
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 123.752 | 30932474 | DeepCCS | [M-H]- | 120.547 | 30932474 | DeepCCS | [M-2H]- | 157.005 | 30932474 | DeepCCS | [M+Na]+ | 132.309 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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5-Chlorouracil,1TMS,isomer #1 | C[Si](C)(C)N1C=C(Cl)C(=O)[NH]C1=O | 1570.6 | Semi standard non polar | 33892256 | 5-Chlorouracil,1TMS,isomer #1 | C[Si](C)(C)N1C=C(Cl)C(=O)[NH]C1=O | 1606.7 | Standard non polar | 33892256 | 5-Chlorouracil,1TMS,isomer #1 | C[Si](C)(C)N1C=C(Cl)C(=O)[NH]C1=O | 2030.2 | Standard polar | 33892256 | 5-Chlorouracil,1TMS,isomer #2 | C[Si](C)(C)N1C(=O)[NH]C=C(Cl)C1=O | 1519.3 | Semi standard non polar | 33892256 | 5-Chlorouracil,1TMS,isomer #2 | C[Si](C)(C)N1C(=O)[NH]C=C(Cl)C1=O | 1540.7 | Standard non polar | 33892256 | 5-Chlorouracil,1TMS,isomer #2 | C[Si](C)(C)N1C(=O)[NH]C=C(Cl)C1=O | 2029.7 | Standard polar | 33892256 | 5-Chlorouracil,2TMS,isomer #1 | C[Si](C)(C)N1C=C(Cl)C(=O)N([Si](C)(C)C)C1=O | 1708.3 | Semi standard non polar | 33892256 | 5-Chlorouracil,2TMS,isomer #1 | C[Si](C)(C)N1C=C(Cl)C(=O)N([Si](C)(C)C)C1=O | 1724.8 | Standard non polar | 33892256 | 5-Chlorouracil,2TMS,isomer #1 | C[Si](C)(C)N1C=C(Cl)C(=O)N([Si](C)(C)C)C1=O | 1822.6 | Standard polar | 33892256 | 5-Chlorouracil,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C=C(Cl)C(=O)[NH]C1=O | 1838.3 | Semi standard non polar | 33892256 | 5-Chlorouracil,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C=C(Cl)C(=O)[NH]C1=O | 1801.7 | Standard non polar | 33892256 | 5-Chlorouracil,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C=C(Cl)C(=O)[NH]C1=O | 2122.6 | Standard polar | 33892256 | 5-Chlorouracil,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C(=O)[NH]C=C(Cl)C1=O | 1745.9 | Semi standard non polar | 33892256 | 5-Chlorouracil,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C(=O)[NH]C=C(Cl)C1=O | 1767.0 | Standard non polar | 33892256 | 5-Chlorouracil,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C(=O)[NH]C=C(Cl)C1=O | 2096.3 | Standard polar | 33892256 | 5-Chlorouracil,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C=C(Cl)C(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2105.5 | Semi standard non polar | 33892256 | 5-Chlorouracil,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C=C(Cl)C(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2136.4 | Standard non polar | 33892256 | 5-Chlorouracil,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C=C(Cl)C(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2029.9 | Standard polar | 33892256 |
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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 - 5-Chlorouracil GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-5900000000-cb5edf19602997d6b054 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Chlorouracil 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 - 5-Chlorouracil 10V, Positive-QTOF | splash10-0002-0900000000-95eab36c910aa0729a1f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chlorouracil 20V, Positive-QTOF | splash10-0002-2900000000-e94308f2eb530f3f8481 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chlorouracil 40V, Positive-QTOF | splash10-0006-9000000000-d56b6d125e02fac5c3e9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chlorouracil 10V, Negative-QTOF | splash10-0006-0900000000-0589d147857279e4eb6d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chlorouracil 20V, Negative-QTOF | splash10-0006-9000000000-377b0e010d72a4a9032f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chlorouracil 40V, Negative-QTOF | splash10-0006-9000000000-90726b17dc36e29c5299 | 2021-10-12 | 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) | 2021-10-13 | Wishart Lab | View Spectrum | 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, 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 | 13C NMR Spectrum (1D, 200 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, 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 | 13C NMR Spectrum (1D, 500 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, 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 | 13C NMR Spectrum (1D, 800 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, 900 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 |
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