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 14:30:43 UTC |
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Update Date | 2021-09-26 23:09:27 UTC |
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HMDB ID | HMDB0254989 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-(2-Hydroxyethyl)piperazine |
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Description | 2-(piperazin-1-yl)ethan-1-ol belongs to the class of organic compounds known as n-alkylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an alkyl group. Based on a literature review a small amount of articles have been published on 2-(piperazin-1-yl)ethan-1-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(2-hydroxyethyl)piperazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(2-Hydroxyethyl)piperazine 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/C6H14N2O/c9-6-5-8-3-1-7-2-4-8/h7,9H,1-6H2 |
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Synonyms | Not Available |
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Chemical Formula | C6H14N2O |
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Average Molecular Weight | 130.191 |
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Monoisotopic Molecular Weight | 130.110613079 |
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IUPAC Name | 2-(piperazin-1-yl)ethan-1-ol |
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Traditional Name | 1-piperazineethanol |
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CAS Registry Number | Not Available |
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SMILES | OCCN1CCNCC1 |
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InChI Identifier | InChI=1S/C6H14N2O/c9-6-5-8-3-1-7-2-4-8/h7,9H,1-6H2 |
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InChI Key | WFCSWCVEJLETKA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as n-alkylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an alkyl group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazinanes |
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Sub Class | Piperazines |
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Direct Parent | N-alkylpiperazines |
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Alternative Parents | |
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Substituents | - N-alkylpiperazine
- 1,2-aminoalcohol
- Tertiary amine
- Tertiary aliphatic amine
- Alkanolamine
- Secondary aliphatic amine
- Secondary amine
- Azacycle
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Amine
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Not Available | 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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N-(2-Hydroxyethyl)piperazine,2TMS,isomer #1 | C[Si](C)(C)OCCN1CCN([Si](C)(C)C)CC1 | 1466.1 | Semi standard non polar | 33892256 | N-(2-Hydroxyethyl)piperazine,2TMS,isomer #1 | C[Si](C)(C)OCCN1CCN([Si](C)(C)C)CC1 | 1503.0 | Standard non polar | 33892256 | N-(2-Hydroxyethyl)piperazine,2TMS,isomer #1 | C[Si](C)(C)OCCN1CCN([Si](C)(C)C)CC1 | 1960.6 | Standard polar | 33892256 | N-(2-Hydroxyethyl)piperazine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCCN1CCN([Si](C)(C)C(C)(C)C)CC1 | 1922.6 | Semi standard non polar | 33892256 | N-(2-Hydroxyethyl)piperazine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCCN1CCN([Si](C)(C)C(C)(C)C)CC1 | 1939.0 | Standard non polar | 33892256 | N-(2-Hydroxyethyl)piperazine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCCN1CCN([Si](C)(C)C(C)(C)C)CC1 | 2155.2 | 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 - N-(2-Hydroxyethyl)piperazine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0f77-9100000000-f89dba51c2ba8caedac0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2-Hydroxyethyl)piperazine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2-Hydroxyethyl)piperazine GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2-Hydroxyethyl)piperazine GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2-Hydroxyethyl)piperazine GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2-Hydroxyethyl)piperazine GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | 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 - N-(2-Hydroxyethyl)piperazine 10V, Positive-QTOF | splash10-001i-0900000000-a2851de49ef6af6dcf92 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)piperazine 20V, Positive-QTOF | splash10-03ea-6900000000-ac81ad2c91ab4a2eca54 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)piperazine 40V, Positive-QTOF | splash10-0006-9000000000-5e7d833b1fee4c1158b6 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)piperazine 10V, Negative-QTOF | splash10-004i-2900000000-61155c3a9b4e2f54ad06 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)piperazine 20V, Negative-QTOF | splash10-004i-5900000000-3cb6e5ec192aab31672c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)piperazine 40V, Negative-QTOF | splash10-0006-9000000000-3b447cda1afe7b69d4af | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)piperazine 10V, Positive-QTOF | splash10-001i-0900000000-6631bf7e0c6ab68f7ae7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)piperazine 20V, Positive-QTOF | splash10-01pk-6900000000-ccb7e04c6a9bd66fd27e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)piperazine 40V, Positive-QTOF | splash10-007a-9100000000-65ea3543af03a0e0787b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)piperazine 10V, Negative-QTOF | splash10-004i-0900000000-cc53d5c69d4288ab3a5d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)piperazine 20V, Negative-QTOF | splash10-03fr-3900000000-eeb93998dfc8d13fb9ff | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)piperazine 40V, Negative-QTOF | splash10-0006-9000000000-67c14b07ba5da60e8890 | 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) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum |
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