Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-06-18 19:13:42 UTC |
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Update Date | 2023-02-21 17:30:11 UTC |
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HMDB ID | HMDB0060688 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Nornitrogen mustard |
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Description | Nornitrogen mustard is a metabolite of cyclophosphamide. Cyclophosphamide (trade names Endoxan, Cytoxan, Neosar, Procytox, Revimmune), also known as cytophosphane, is a nitrogen mustard alkylating agent, from the oxazophorines group. An alkylating agent adds an alkyl group (CnH2n+1) to DNA. It attaches the alkyl group to the guanine base of DNA, at the number 7 nitrogen atom of the imidazole ring. It is used to treat various types of cancer and some autoimmune disorders. (Wikipedia) |
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Structure | InChI=1S/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2 |
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Synonyms | Value | Source |
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2,2'-Dichlorodiethylamine | ChEBI | Bis(chloroethyl)amine | ChEBI | NH-Lost | ChEBI | Nor-N-mustard | HMDB | Nornitrogen mustard, hydrobromide | HMDB | Nornitrogen mustard, hydroiodide | HMDB | Nor-nitrogen mustard | HMDB | Nornitrogen mustard, hydrochloride | HMDB | Nornitrogen mustard | ChEBI |
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Chemical Formula | C4H9Cl2N |
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Average Molecular Weight | 142.027 |
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Monoisotopic Molecular Weight | 141.011204707 |
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IUPAC Name | bis(2-chloroethyl)amine |
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Traditional Name | bis(2-chloroethyl)amine |
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CAS Registry Number | Not Available |
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SMILES | ClCCNCCCl |
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InChI Identifier | InChI=1S/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2 |
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InChI Key | TXFLGZOGNOOEFZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as nitrogen mustard compounds. Nitrogen mustard compounds are compounds having two beta-haloalkyl groups bound to a nitrogen atom. |
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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 | Nitrogen mustard compounds |
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Direct Parent | Nitrogen mustard compounds |
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Alternative Parents | |
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Substituents | - Nitrogen mustard
- Secondary amine
- Secondary aliphatic amine
- Organopnictogen compound
- Hydrocarbon derivative
- Organochloride
- Organohalogen compound
- Amine
- Alkyl halide
- Alkyl chloride
- 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 | |
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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 SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Nornitrogen mustard,1TMS,isomer #1 | C[Si](C)(C)N(CCCl)CCCl | 1261.2 | Semi standard non polar | 33892256 | Nornitrogen mustard,1TMS,isomer #1 | C[Si](C)(C)N(CCCl)CCCl | 1181.1 | Standard non polar | 33892256 | Nornitrogen mustard,1TMS,isomer #1 | C[Si](C)(C)N(CCCl)CCCl | 1543.6 | Standard polar | 33892256 | Nornitrogen mustard,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CCCl)CCCl | 1480.7 | Semi standard non polar | 33892256 | Nornitrogen mustard,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CCCl)CCCl | 1434.2 | Standard non polar | 33892256 | Nornitrogen mustard,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CCCl)CCCl | 1669.8 | 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 - Nornitrogen mustard GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9100000000-46fb83264e7e47f0b4ba | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nornitrogen mustard GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nornitrogen mustard 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 - Nornitrogen mustard 10V, Positive-QTOF | splash10-0006-1900000000-2971466ba1773c1250c3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nornitrogen mustard 20V, Positive-QTOF | splash10-0006-5900000000-26864d75948077a0adb5 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nornitrogen mustard 40V, Positive-QTOF | splash10-03di-9000000000-6206834bb2dfe10d2530 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nornitrogen mustard 10V, Negative-QTOF | splash10-0006-3900000000-1808486268d7d0f8a4f8 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nornitrogen mustard 20V, Negative-QTOF | splash10-0f6x-2900000000-ca43d04c5d7c47fb69b2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nornitrogen mustard 40V, Negative-QTOF | splash10-004l-9000000000-ca5416150bb023c97c23 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nornitrogen mustard 10V, Positive-QTOF | splash10-01ox-5900000000-644582ef807ae8dd2e1e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nornitrogen mustard 20V, Positive-QTOF | splash10-03dl-9200000000-1649545d5d7008e1e912 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nornitrogen mustard 40V, Positive-QTOF | splash10-03di-9000000000-21edf6e4c451927bf709 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nornitrogen mustard 10V, Negative-QTOF | splash10-0006-4900000000-728137022363bac677b5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nornitrogen mustard 20V, Negative-QTOF | splash10-001i-9000000000-c2fa753da65a4bac80a1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nornitrogen mustard 40V, Negative-QTOF | splash10-001i-9000000000-c2fa753da65a4bac80a1 | 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) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | 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]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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