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 14:46:43 UTC |
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Update Date | 2021-09-26 23:09:49 UTC |
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HMDB ID | HMDB0255200 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-Nitrosobis(2-oxopropyl)amine |
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Description | nitrosobis(2-oxopropyl)amine, also known as BOP or 2,2'-dioxo-di-N-propylnitrosamine, belongs to the class of organic compounds known as organic n-nitroso compounds. These are organic compounds containing a n-nitroso group -NN=O. nitrosobis(2-oxopropyl)amine is a moderately basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). N-nitrosobis(2-oxopropyl)amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Nitrosobis(2-oxopropyl)amine 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/C6H10N2O3/c1-5(9)3-8(7-11)4-6(2)10/h3-4H2,1-2H3 |
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Synonyms | Value | Source |
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2,2'-Dioxo-di-N-propylnitrosamine | ChEBI | 2,2'-Dioxopropyl-N-propylnitrosamine | ChEBI | Bis-(2-oxopropyl)-N-nitrosamine | ChEBI | BOP | ChEBI | N,N-Di(2-oxopropyl)nitrosamine | ChEBI | N-Nitroso-N,N-di(2-oxypropyl)amine | ChEBI | NBOP | MeSH | N-Nitroso-2-oxopropylpropylamine | MeSH | 2,2'-BOP | MeSH | Di-oxo-di-N-propylnitrosamine | MeSH | N-Nitrosobis(2-oxypropyl)amine | MeSH | Bis(2-oxopropyl)nitrosamine | MeSH | 2,2'-Dioxopropylnitrosamine | MeSH | 1-[nitroso(2-Oxopropyl)amino]acetone | ChEMBL | BOP CPD | MeSH | N-Nitrosobis(2-oxopropyl)amine | MeSH | Nitrosobis(2-oxopropyl)amine | MeSH |
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Chemical Formula | C6H10N2O3 |
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Average Molecular Weight | 158.157 |
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Monoisotopic Molecular Weight | 158.06914219 |
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IUPAC Name | 1-[nitroso(2-oxopropyl)amino]propan-2-one |
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Traditional Name | nitrosobis(2-oxopropyl)amine |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)CN(CC(C)=O)N=O |
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InChI Identifier | InChI=1S/C6H10N2O3/c1-5(9)3-8(7-11)4-6(2)10/h3-4H2,1-2H3 |
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InChI Key | AKRYBBWYDSDZHG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as organic n-nitroso compounds. These are organic compounds containing a n-nitroso group -NN=O. |
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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 | Organic nitroso compounds |
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Direct Parent | Organic N-nitroso compounds |
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Alternative Parents | |
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Substituents | - Organic n-nitroso compound
- Ketone
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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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 SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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N-Nitrosobis(2-oxopropyl)amine,1TMS,isomer #1 | CC(=O)CN(C=C(C)O[Si](C)(C)C)N=O | 1610.7 | Semi standard non polar | 33892256 | N-Nitrosobis(2-oxopropyl)amine,1TMS,isomer #1 | CC(=O)CN(C=C(C)O[Si](C)(C)C)N=O | 1404.5 | Standard non polar | 33892256 | N-Nitrosobis(2-oxopropyl)amine,1TMS,isomer #1 | CC(=O)CN(C=C(C)O[Si](C)(C)C)N=O | 2123.0 | Standard polar | 33892256 | N-Nitrosobis(2-oxopropyl)amine,1TMS,isomer #2 | C=C(CN(CC(C)=O)N=O)O[Si](C)(C)C | 1484.9 | Semi standard non polar | 33892256 | N-Nitrosobis(2-oxopropyl)amine,1TMS,isomer #2 | C=C(CN(CC(C)=O)N=O)O[Si](C)(C)C | 1402.9 | Standard non polar | 33892256 | N-Nitrosobis(2-oxopropyl)amine,1TMS,isomer #2 | C=C(CN(CC(C)=O)N=O)O[Si](C)(C)C | 2098.7 | Standard polar | 33892256 | N-Nitrosobis(2-oxopropyl)amine,2TMS,isomer #1 | CC(=CN(C=C(C)O[Si](C)(C)C)N=O)O[Si](C)(C)C | 1800.4 | Semi standard non polar | 33892256 | N-Nitrosobis(2-oxopropyl)amine,2TMS,isomer #1 | CC(=CN(C=C(C)O[Si](C)(C)C)N=O)O[Si](C)(C)C | 1561.8 | Standard non polar | 33892256 | N-Nitrosobis(2-oxopropyl)amine,2TMS,isomer #1 | CC(=CN(C=C(C)O[Si](C)(C)C)N=O)O[Si](C)(C)C | 1990.2 | Standard polar | 33892256 | N-Nitrosobis(2-oxopropyl)amine,2TMS,isomer #2 | C=C(CN(C=C(C)O[Si](C)(C)C)N=O)O[Si](C)(C)C | 1714.9 | Semi standard non polar | 33892256 | N-Nitrosobis(2-oxopropyl)amine,2TMS,isomer #2 | C=C(CN(C=C(C)O[Si](C)(C)C)N=O)O[Si](C)(C)C | 1489.2 | Standard non polar | 33892256 | N-Nitrosobis(2-oxopropyl)amine,2TMS,isomer #2 | C=C(CN(C=C(C)O[Si](C)(C)C)N=O)O[Si](C)(C)C | 1978.1 | Standard polar | 33892256 | N-Nitrosobis(2-oxopropyl)amine,2TMS,isomer #3 | C=C(CN(CC(=C)O[Si](C)(C)C)N=O)O[Si](C)(C)C | 1537.1 | Semi standard non polar | 33892256 | N-Nitrosobis(2-oxopropyl)amine,2TMS,isomer #3 | C=C(CN(CC(=C)O[Si](C)(C)C)N=O)O[Si](C)(C)C | 1525.8 | Standard non polar | 33892256 | N-Nitrosobis(2-oxopropyl)amine,2TMS,isomer #3 | C=C(CN(CC(=C)O[Si](C)(C)C)N=O)O[Si](C)(C)C | 1921.2 | Standard polar | 33892256 | N-Nitrosobis(2-oxopropyl)amine,1TBDMS,isomer #1 | CC(=O)CN(C=C(C)O[Si](C)(C)C(C)(C)C)N=O | 1826.2 | Semi standard non polar | 33892256 | N-Nitrosobis(2-oxopropyl)amine,1TBDMS,isomer #1 | CC(=O)CN(C=C(C)O[Si](C)(C)C(C)(C)C)N=O | 1611.3 | Standard non polar | 33892256 | N-Nitrosobis(2-oxopropyl)amine,1TBDMS,isomer #1 | CC(=O)CN(C=C(C)O[Si](C)(C)C(C)(C)C)N=O | 2215.3 | Standard polar | 33892256 | N-Nitrosobis(2-oxopropyl)amine,1TBDMS,isomer #2 | C=C(CN(CC(C)=O)N=O)O[Si](C)(C)C(C)(C)C | 1695.5 | Semi standard non polar | 33892256 | N-Nitrosobis(2-oxopropyl)amine,1TBDMS,isomer #2 | C=C(CN(CC(C)=O)N=O)O[Si](C)(C)C(C)(C)C | 1591.1 | Standard non polar | 33892256 | N-Nitrosobis(2-oxopropyl)amine,1TBDMS,isomer #2 | C=C(CN(CC(C)=O)N=O)O[Si](C)(C)C(C)(C)C | 2175.6 | Standard polar | 33892256 | N-Nitrosobis(2-oxopropyl)amine,2TBDMS,isomer #1 | CC(=CN(C=C(C)O[Si](C)(C)C(C)(C)C)N=O)O[Si](C)(C)C(C)(C)C | 2261.9 | Semi standard non polar | 33892256 | N-Nitrosobis(2-oxopropyl)amine,2TBDMS,isomer #1 | CC(=CN(C=C(C)O[Si](C)(C)C(C)(C)C)N=O)O[Si](C)(C)C(C)(C)C | 1992.2 | Standard non polar | 33892256 | N-Nitrosobis(2-oxopropyl)amine,2TBDMS,isomer #1 | CC(=CN(C=C(C)O[Si](C)(C)C(C)(C)C)N=O)O[Si](C)(C)C(C)(C)C | 2172.6 | Standard polar | 33892256 | N-Nitrosobis(2-oxopropyl)amine,2TBDMS,isomer #2 | C=C(CN(C=C(C)O[Si](C)(C)C(C)(C)C)N=O)O[Si](C)(C)C(C)(C)C | 2128.3 | Semi standard non polar | 33892256 | N-Nitrosobis(2-oxopropyl)amine,2TBDMS,isomer #2 | C=C(CN(C=C(C)O[Si](C)(C)C(C)(C)C)N=O)O[Si](C)(C)C(C)(C)C | 1890.4 | Standard non polar | 33892256 | N-Nitrosobis(2-oxopropyl)amine,2TBDMS,isomer #2 | C=C(CN(C=C(C)O[Si](C)(C)C(C)(C)C)N=O)O[Si](C)(C)C(C)(C)C | 2168.8 | Standard polar | 33892256 | N-Nitrosobis(2-oxopropyl)amine,2TBDMS,isomer #3 | C=C(CN(CC(=C)O[Si](C)(C)C(C)(C)C)N=O)O[Si](C)(C)C(C)(C)C | 1945.6 | Semi standard non polar | 33892256 | N-Nitrosobis(2-oxopropyl)amine,2TBDMS,isomer #3 | C=C(CN(CC(=C)O[Si](C)(C)C(C)(C)C)N=O)O[Si](C)(C)C(C)(C)C | 1939.7 | Standard non polar | 33892256 | N-Nitrosobis(2-oxopropyl)amine,2TBDMS,isomer #3 | C=C(CN(CC(=C)O[Si](C)(C)C(C)(C)C)N=O)O[Si](C)(C)C(C)(C)C | 2131.3 | 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-Nitrosobis(2-oxopropyl)amine GC-MS (Non-derivatized) - 70eV, Positive | splash10-014l-8900000000-e7a2e4f47eb9b667f647 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Nitrosobis(2-oxopropyl)amine 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 - N-Nitrosobis(2-oxopropyl)amine 10V, Positive-QTOF | splash10-0a4i-0900000000-79991ae3ac5ae02474c8 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Nitrosobis(2-oxopropyl)amine 20V, Positive-QTOF | splash10-0a6u-1900000000-cca456120580694e54c9 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Nitrosobis(2-oxopropyl)amine 40V, Positive-QTOF | splash10-01w3-9600000000-1a83c58d1f49c3313f82 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Nitrosobis(2-oxopropyl)amine 10V, Negative-QTOF | splash10-0a4i-0900000000-81f87f2c4f546ce5c200 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Nitrosobis(2-oxopropyl)amine 20V, Negative-QTOF | splash10-0a4i-1900000000-eeb6f55d629fff4bd981 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Nitrosobis(2-oxopropyl)amine 40V, Negative-QTOF | splash10-0a4i-9200000000-c534e64a85b55fb85bf2 | 2016-08-03 | 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 | 13C NMR Spectrum (1D, 1000 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, 200 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, 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 | 13C NMR Spectrum (1D, 500 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 | 1H NMR Spectrum (1D, 600 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 | 13C NMR Spectrum (1D, 700 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, 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 | 1H NMR Spectrum (1D, 900 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 |
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