Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-06 15:16:50 UTC |
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Update Date | 2022-03-07 02:51:42 UTC |
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HMDB ID | HMDB0014674 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Chlormerodrin |
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Description | Chlormerodrin belongs to the class of organic compounds known as isoureas. These are organic compounds containing the isourea group, with the general structure R1N(R2)C(=NR3)OR4, or its hydrocarbyl derivatives (R1,R2,R3,R4=H, alkyl, aryl). Chlormerodrin is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | InChI=1S/C5H11N2O2.ClH.Hg/c1-4(9-2)3-7-5(6)8;;/h4H,1,3H2,2H3,(H3,6,7,8);1H;/q;;+1/p-1 |
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Synonyms | Value | Source |
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1-[3-(Chloromercuri)-2-methoxypropyl]urea | ChEBI | Chlormerodrina | ChEBI | Chlormerodrine | ChEBI | Chlormerodrinum | ChEBI | {3-[(aminocarbonyl)amino]-2-methoxypropyl}chloromercury | ChEBI |
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Chemical Formula | C5H11ClHgN2O2 |
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Average Molecular Weight | 367.2 |
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Monoisotopic Molecular Weight | 368.021530917 |
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IUPAC Name | [3-(chloromercurio)-2-methoxypropyl]urea |
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Traditional Name | chlormerodrin |
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CAS Registry Number | 62-37-3 |
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SMILES | COC(CNC(N)=O)C[Hg]Cl |
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InChI Identifier | InChI=1S/C5H11N2O2.ClH.Hg/c1-4(9-2)3-7-5(6)8;;/h4H,1,3H2,2H3,(H3,6,7,8);1H;/q;;+1/p-1 |
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InChI Key | BJFGVYCULWBXKF-UHFFFAOYSA-M |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as isoureas. These are organic compounds containing the isourea group, with the general structure R1N(R2)C(=NR3)OR4, or its hydrocarbyl derivatives (R1,R2,R3,R4=H, alkyl, aryl). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboximidic acids and derivatives |
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Sub Class | Carboximidic acids |
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Direct Parent | Isoureas |
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Alternative Parents | |
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Substituents | - Isourea
- Dialkyl ether
- Ether
- Organic metal halide
- Carboximidamide
- Organic transition metal salt
- Organic nitrogen compound
- Hydrocarbon derivative
- Hydrochloride
- Organic salt
- Organic zwitterion
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Imine
- Organic oxygen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 152.5 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 29.2 g/L | Not Available | LogP | -0.80 | 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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Chlormerodrin,1TMS,isomer #1 | COC(CNC(=O)N[Si](C)(C)C)C[Hg]Cl | 1642.0 | Semi standard non polar | 33892256 | Chlormerodrin,1TMS,isomer #1 | COC(CNC(=O)N[Si](C)(C)C)C[Hg]Cl | 1360.9 | Standard non polar | 33892256 | Chlormerodrin,1TMS,isomer #1 | COC(CNC(=O)N[Si](C)(C)C)C[Hg]Cl | 2416.1 | Standard polar | 33892256 | Chlormerodrin,1TMS,isomer #2 | COC(C[Hg]Cl)CN(C(N)=O)[Si](C)(C)C | 1606.5 | Semi standard non polar | 33892256 | Chlormerodrin,1TMS,isomer #2 | COC(C[Hg]Cl)CN(C(N)=O)[Si](C)(C)C | 1445.3 | Standard non polar | 33892256 | Chlormerodrin,1TMS,isomer #2 | COC(C[Hg]Cl)CN(C(N)=O)[Si](C)(C)C | 2566.0 | Standard polar | 33892256 | Chlormerodrin,2TMS,isomer #1 | COC(C[Hg]Cl)CN(C(=O)N[Si](C)(C)C)[Si](C)(C)C | 1655.7 | Semi standard non polar | 33892256 | Chlormerodrin,2TMS,isomer #1 | COC(C[Hg]Cl)CN(C(=O)N[Si](C)(C)C)[Si](C)(C)C | 1530.0 | Standard non polar | 33892256 | Chlormerodrin,2TMS,isomer #1 | COC(C[Hg]Cl)CN(C(=O)N[Si](C)(C)C)[Si](C)(C)C | 2054.8 | Standard polar | 33892256 | Chlormerodrin,2TMS,isomer #2 | COC(CNC(=O)N([Si](C)(C)C)[Si](C)(C)C)C[Hg]Cl | 1686.0 | Semi standard non polar | 33892256 | Chlormerodrin,2TMS,isomer #2 | COC(CNC(=O)N([Si](C)(C)C)[Si](C)(C)C)C[Hg]Cl | 1575.1 | Standard non polar | 33892256 | Chlormerodrin,2TMS,isomer #2 | COC(CNC(=O)N([Si](C)(C)C)[Si](C)(C)C)C[Hg]Cl | 2168.4 | Standard polar | 33892256 | Chlormerodrin,3TMS,isomer #1 | COC(C[Hg]Cl)CN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 1726.4 | Semi standard non polar | 33892256 | Chlormerodrin,3TMS,isomer #1 | COC(C[Hg]Cl)CN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 1708.9 | Standard non polar | 33892256 | Chlormerodrin,3TMS,isomer #1 | COC(C[Hg]Cl)CN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 1842.4 | Standard polar | 33892256 | Chlormerodrin,1TBDMS,isomer #1 | COC(CNC(=O)N[Si](C)(C)C(C)(C)C)C[Hg]Cl | 1894.6 | Semi standard non polar | 33892256 | Chlormerodrin,1TBDMS,isomer #1 | COC(CNC(=O)N[Si](C)(C)C(C)(C)C)C[Hg]Cl | 1626.3 | Standard non polar | 33892256 | Chlormerodrin,1TBDMS,isomer #1 | COC(CNC(=O)N[Si](C)(C)C(C)(C)C)C[Hg]Cl | 2392.8 | Standard polar | 33892256 | Chlormerodrin,1TBDMS,isomer #2 | COC(C[Hg]Cl)CN(C(N)=O)[Si](C)(C)C(C)(C)C | 1840.0 | Semi standard non polar | 33892256 | Chlormerodrin,1TBDMS,isomer #2 | COC(C[Hg]Cl)CN(C(N)=O)[Si](C)(C)C(C)(C)C | 1686.5 | Standard non polar | 33892256 | Chlormerodrin,1TBDMS,isomer #2 | COC(C[Hg]Cl)CN(C(N)=O)[Si](C)(C)C(C)(C)C | 2608.1 | Standard polar | 33892256 | Chlormerodrin,2TBDMS,isomer #1 | COC(C[Hg]Cl)CN(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2087.5 | Semi standard non polar | 33892256 | Chlormerodrin,2TBDMS,isomer #1 | COC(C[Hg]Cl)CN(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1968.6 | Standard non polar | 33892256 | Chlormerodrin,2TBDMS,isomer #1 | COC(C[Hg]Cl)CN(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2212.2 | Standard polar | 33892256 | Chlormerodrin,2TBDMS,isomer #2 | COC(CNC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C[Hg]Cl | 2119.7 | Semi standard non polar | 33892256 | Chlormerodrin,2TBDMS,isomer #2 | COC(CNC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C[Hg]Cl | 2011.4 | Standard non polar | 33892256 | Chlormerodrin,2TBDMS,isomer #2 | COC(CNC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C[Hg]Cl | 2236.1 | Standard polar | 33892256 | Chlormerodrin,3TBDMS,isomer #1 | COC(C[Hg]Cl)CN(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2376.1 | Semi standard non polar | 33892256 | Chlormerodrin,3TBDMS,isomer #1 | COC(C[Hg]Cl)CN(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2301.0 | Standard non polar | 33892256 | Chlormerodrin,3TBDMS,isomer #1 | COC(C[Hg]Cl)CN(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2190.0 | 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 - Chlormerodrin GC-MS (Non-derivatized) - 70eV, Positive | splash10-006x-9130000000-575397e51147bf32fe4f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Chlormerodrin 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 - Chlormerodrin 10V, Positive-QTOF | splash10-014i-0009000000-5828671eb72e66d292e8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlormerodrin 20V, Positive-QTOF | splash10-004l-1039000000-289126660e95eea52e0d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlormerodrin 40V, Positive-QTOF | splash10-01vo-5091000000-346f98c0ee5cc7374f06 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlormerodrin 10V, Negative-QTOF | splash10-0600-4009000000-3b5d0fafc96d66cfd915 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlormerodrin 20V, Negative-QTOF | splash10-0a4i-9013000000-986701e03905558d278a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlormerodrin 40V, Negative-QTOF | splash10-0006-9000000000-72278ece7c95229099e1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlormerodrin 10V, Negative-QTOF | splash10-014i-2109000000-faa16a53dac843cf55fb | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlormerodrin 20V, Negative-QTOF | splash10-0a6s-9303000000-6e9e5b1dab83be16bd12 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlormerodrin 40V, Negative-QTOF | splash10-0a4l-9113000000-321e45cc579e068e1377 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlormerodrin 10V, Positive-QTOF | splash10-014i-0009000000-51f044ba0bcc2ee0d2dc | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlormerodrin 20V, Positive-QTOF | splash10-06fu-3029000000-aaa08641b929903772d0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlormerodrin 40V, Positive-QTOF | splash10-0udi-9041000000-b4830693bd294c6916c1 | 2021-09-24 | 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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