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 17:41:43 UTC |
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Update Date | 2023-02-21 17:20:07 UTC |
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HMDB ID | HMDB0031225 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1,2-Ethanediamine |
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Description | 1,2-Ethanediamine, also known as en, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. Based on a literature review a significant number of articles have been published on 1,2-Ethanediamine. |
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Structure | InChI=1S/C2H8N2/c3-1-2-4/h1-4H2 |
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Synonyms | Value | Source |
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en | ChEBI | 1,2-diamino-Ethaan | HMDB | 1,2-diamino-Ethano | HMDB | 1,2-Diaminoaethan | HMDB | 1,2-Diaminoethane | HMDB, MeSH | 1,2-Ethanediamine, homopolymer | HMDB | 1,2-Ethanediamine, hydrochloride (1:1) | HMDB | 1,2-Ethanediamine, monohydrochloride | HMDB | 1,2-Ethylenediamine | HMDB | 2-Aminoethylammonium chloride | HMDB | 333-18-6 (Di-hydrochloride) | HMDB | 5700-49-2 (Di-hydriodide) | HMDB | 624-59-9 (Di-hydrobromide) | HMDB | Aethaldiamin | HMDB | Aethylenediamin | HMDB | Algicode 106l | HMDB | Amerstat 274 | HMDB | beta-Aminoethylamine | HMDB | Diaminoethane | HMDB | Dimethylenediamine | HMDB | ETHANE,1,2-diamino | HMDB | Ethane-1,2-diamine | HMDB, MeSH | Ethyleendiamine | HMDB | Ethylendiamine | HMDB | Ethylene diamine | HMDB | Ethylene-diamine | HMDB | Ethylenediamine | HMDB | Ethylenediamine anhydrous | HMDB | Ethylenediamine, 8ci | HMDB | Ethylenediamine, piperazine polymer | HMDB | H2NCH2CH2NH2 | HMDB | Ethylenediamine (1:1) sulfite | MeSH, HMDB | Ethylenediamine dihydroiodide | MeSH, HMDB | Ethylenediamine dihydrochloride | MeSH, HMDB | Ethylenediamine dinitrate | MeSH, HMDB | Ethylenediamine phosphate | MeSH, HMDB | Ethylenediamine sulfate | MeSH, HMDB | Ethylenediamine (1:1) sulfate | MeSH, HMDB | Ethylenediamine conjugate acid | MeSH, HMDB | Ethylenediamine monohydrochloride | MeSH, HMDB | Edamine | MeSH, HMDB | Ethyl diamine | MeSH, HMDB | Ethylenediamine dihydrobromide | MeSH, HMDB | Ethylenediamine dihydrogen iodide | MeSH, HMDB | Ethylenediamine hydrochloride | MeSH, HMDB | Ethylenediamine, 3H-labeled CPD | MeSH, HMDB | 1,2-Ethanediamine | ChEBI |
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Chemical Formula | C2H8N2 |
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Average Molecular Weight | 60.0983 |
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Monoisotopic Molecular Weight | 60.068748266 |
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IUPAC Name | ethane-1,2-diamine |
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Traditional Name | ethylenediamine |
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CAS Registry Number | 107-15-3 |
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SMILES | NCCN |
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InChI Identifier | InChI=1S/C2H8N2/c3-1-2-4/h1-4H2 |
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InChI Key | PIICEJLVQHRZGT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. |
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Kingdom | Organic compounds |
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Super Class | Organic nitrogen compounds |
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Class | Organonitrogen compounds |
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Sub Class | Amines |
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Direct Parent | Monoalkylamines |
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Alternative Parents | |
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Substituents | - Organopnictogen compound
- Hydrocarbon derivative
- Primary aliphatic amine
- 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 | |
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Physical Properties |
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State | Liquid |
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Experimental Molecular Properties | |
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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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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1,2-Ethanediamine | NCCN | 1150.5 | Standard polar | 33892256 | 1,2-Ethanediamine | NCCN | 590.6 | Standard non polar | 33892256 | 1,2-Ethanediamine | NCCN | 636.1 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1,2-Ethanediamine,1TMS,isomer #1 | C[Si](C)(C)NCCN | 965.7 | Semi standard non polar | 33892256 | 1,2-Ethanediamine,1TMS,isomer #1 | C[Si](C)(C)NCCN | 898.5 | Standard non polar | 33892256 | 1,2-Ethanediamine,2TMS,isomer #1 | C[Si](C)(C)NCCN[Si](C)(C)C | 1108.2 | Semi standard non polar | 33892256 | 1,2-Ethanediamine,2TMS,isomer #1 | C[Si](C)(C)NCCN[Si](C)(C)C | 1114.6 | Standard non polar | 33892256 | 1,2-Ethanediamine,2TMS,isomer #2 | C[Si](C)(C)N(CCN)[Si](C)(C)C | 1190.7 | Semi standard non polar | 33892256 | 1,2-Ethanediamine,2TMS,isomer #2 | C[Si](C)(C)N(CCN)[Si](C)(C)C | 1202.6 | Standard non polar | 33892256 | 1,2-Ethanediamine,3TMS,isomer #1 | C[Si](C)(C)NCCN([Si](C)(C)C)[Si](C)(C)C | 1334.7 | Semi standard non polar | 33892256 | 1,2-Ethanediamine,3TMS,isomer #1 | C[Si](C)(C)NCCN([Si](C)(C)C)[Si](C)(C)C | 1365.5 | Standard non polar | 33892256 | 1,2-Ethanediamine,4TMS,isomer #1 | C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 1595.1 | Semi standard non polar | 33892256 | 1,2-Ethanediamine,4TMS,isomer #1 | C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 1587.3 | Standard non polar | 33892256 | 1,2-Ethanediamine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCCN | 1155.9 | Semi standard non polar | 33892256 | 1,2-Ethanediamine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCCN | 1140.9 | Standard non polar | 33892256 | 1,2-Ethanediamine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCCN[Si](C)(C)C(C)(C)C | 1540.0 | Semi standard non polar | 33892256 | 1,2-Ethanediamine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCCN[Si](C)(C)C(C)(C)C | 1500.8 | Standard non polar | 33892256 | 1,2-Ethanediamine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(CCN)[Si](C)(C)C(C)(C)C | 1542.6 | Semi standard non polar | 33892256 | 1,2-Ethanediamine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(CCN)[Si](C)(C)C(C)(C)C | 1561.8 | Standard non polar | 33892256 | 1,2-Ethanediamine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1960.3 | Semi standard non polar | 33892256 | 1,2-Ethanediamine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1942.2 | Standard non polar | 33892256 | 1,2-Ethanediamine,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2342.5 | Semi standard non polar | 33892256 | 1,2-Ethanediamine,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2325.0 | Standard non 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 - 1,2-Ethanediamine EI-B (Non-derivatized) | splash10-001i-9000000000-7161cac69670b52ad6d8 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 1,2-Ethanediamine EI-B (Non-derivatized) | splash10-001i-9000000000-7161cac69670b52ad6d8 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2-Ethanediamine GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-9000000000-be1b3bae0b04dd47d3f2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2-Ethanediamine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-0udi-9000000000-eea8b0eac54fc00ef1d7 | 2014-09-20 | Not Available | 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 - 1,2-Ethanediamine 10V, Positive-QTOF | splash10-03di-9000000000-422bce57d01a5c4b40da | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Ethanediamine 20V, Positive-QTOF | splash10-01ox-9000000000-2adab4e206e74c6e4cdd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Ethanediamine 40V, Positive-QTOF | splash10-0006-9000000000-10122dff1e9e2c5162ff | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Ethanediamine 10V, Negative-QTOF | splash10-0a4i-9000000000-185f0df78bd120a2a575 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Ethanediamine 20V, Negative-QTOF | splash10-0a4i-9000000000-474231ecdf536795c15a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Ethanediamine 40V, Negative-QTOF | splash10-052f-9000000000-91445cb26017bea53317 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Ethanediamine 10V, Positive-QTOF | splash10-0006-9000000000-9cf36baccac69593c69f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Ethanediamine 20V, Positive-QTOF | splash10-0006-9000000000-9cf36baccac69593c69f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Ethanediamine 40V, Positive-QTOF | splash10-0006-9000000000-9cf36baccac69593c69f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Ethanediamine 10V, Negative-QTOF | splash10-0a4i-9000000000-268d8f24426d56d27838 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Ethanediamine 20V, Negative-QTOF | splash10-0a4i-9000000000-a0ca1f5037bdb751c6e0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Ethanediamine 40V, Negative-QTOF | splash10-0006-9000000000-c17155690cadde11117d | 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) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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General References | - Downie C, Mao JG, Guloy AM: Synthesis and structure of [K(+)-(2,2)diaza-[18]-crown-6][K3Ge9]-2ethylenediamine: stabilization of the two-dimensional layer (2)(infinity)[K3Ge9(1-)]. Inorg Chem. 2001 Aug 27;40(18):4721-5. [PubMed:11511221 ]
- Zhao J, Shi D, Chen L, Li Y, Ma P, Wang J, Niu J: Novel polyoxometalate hybrids consisting of copper-lanthanide heterometallic/lanthanide germanotungstate fragments. Dalton Trans. 2012 Sep 21;41(35):10740-51. doi: 10.1039/c2dt30949a. Epub 2012 Jul 31. [PubMed:22850981 ]
- Mong TK, Niu A, Chow HF, Wu C, Li L, Chen R: Beta-alanine-based dendritic beta-peptides: dendrimers possessing unusually strong binding ability towards protic solvents and their self-assembly into nanoscale aggregates through hydrogen-bond interactions. Chemistry. 2001 Feb 2;7(3):686-99. [PubMed:11261667 ]
- van den Berg WH, van Ketel WG: [Contact allergy to ethylenediamine]. Ned Tijdschr Geneeskd. 1983 Oct 1;127(40):1801-2. [PubMed:6226880 ]
- Vasileva N, Iotov V, Ivanov Y, Godjevargova T, Kotia N: Immobilization of beta-galactosidase on modified polypropilene membranes. Int J Biol Macromol. 2012 Dec;51(5):710-9. doi: 10.1016/j.ijbiomac.2012.07.032. Epub 2012 Aug 16. [PubMed:22922114 ]
- Shehata MR, Shoukry MM, Osman AA, AbedelKarim AT: Speciation studies on the complex formation reactions of [Pd(N,N-diethyl-ethylendiamine)(H2O)2]2+ with some bio-relevant ligands and displacement reaction by mercaptoethylamine. Spectrochim Acta A Mol Biomol Spectrosc. 2011 Sep;79(5):1226-33. doi: 10.1016/j.saa.2011.04.047. Epub 2011 May 10. [PubMed:21640642 ]
- Sokolova TV, Maslov MA, Serebrennikova GA: [Synthesis of cationic amphiphiles on the basis of deoxycholic acid]. Bioorg Khim. 2004 Sep-Oct;30(5):531-6. [PubMed:15562975 ]
- Sawada S, Yaegashi T, Furuta T, Yokokura T, Miyasaka T: Chemical modification of an antitumor alkaloid, 20(S)-camptothecin: E-lactone ring-modified water-soluble derivatives of 7-ethylcamptothecin. Chem Pharm Bull (Tokyo). 1993 Feb;41(2):310-3. [PubMed:8500199 ]
- Misirlic Dencic S, Poljarevic J, Vilimanovich U, Bogdanovic A, Isakovic AJ, Kravic Stevovic T, Dulovic M, Zogovic N, Isakovic AM, Grguric-Sipka S, Bumbasirevic V, Sabo T, Trajkovic V, Markovic I: Cyclohexyl analogues of ethylenediamine dipropanoic acid induce caspase-independent mitochondrial apoptosis in human leukemic cells. Chem Res Toxicol. 2012 Apr 16;25(4):931-9. doi: 10.1021/tx3000329. Epub 2012 Mar 22. [PubMed:22401584 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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