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 08:41:34 UTC |
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Update Date | 2021-09-26 23:03:20 UTC |
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HMDB ID | HMDB0251355 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-Nitrosobis(2-hydroxypropyl)amine |
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Description | N-Nitrosobis(2-hydroxypropyl)amine, also known as 2,2'-dihydroxy-di-N-propylnitrosoamine or DHPN, belongs to the class of organic compounds known as organic n-nitroso compounds. These are organic compounds containing a n-nitroso group -NN=O. Based on a literature review a significant number of articles have been published on N-Nitrosobis(2-hydroxypropyl)amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-nitrosobis(2-hydroxypropyl)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-hydroxypropyl)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/C6H14N2O3/c1-5(9)3-8(7-11)4-6(2)10/h5-6,9-10H,3-4H2,1-2H3 |
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Synonyms | Value | Source |
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2,2'-Bishydroxypropylnitrosamine | ChEBI | 2,2'-Dihydroxy-di-N-propylnitrosoamine | ChEBI | DHPN | ChEBI | Di(2-hydroxypropyl)nitrosamine | ChEBI | Diisopropanolnitrosamine | ChEBI | N,N-Di-(2-hydroxypropyl)nitrosamine | ChEBI | N-Bis(2-hydroxypropyl)nitrosamine | ChEBI | N-Nitroso-N,N-di(2-hydroxypropyl)amine | ChEBI | N-Nitrosodiisopropanolamine | ChEBI | 1,1'-(Nitrosoimino)bis(2-propanol) | MeSH | 2,2'-BHP | MeSH | 2,2'-Dihydroxy-di-N-propylnitrosamine | MeSH | 2,2'-Dihydroxydipropylnitrosamine | MeSH | N-Nitroso-bis(2-hydroxypropyl)amine | MeSH | Nitroso-di-isopropanolamine | MeSH | Nitrosobis(2-hydroxypropyl)amine | MeSH |
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Chemical Formula | C6H14N2O3 |
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Average Molecular Weight | 162.189 |
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Monoisotopic Molecular Weight | 162.100442319 |
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IUPAC Name | 1-[(2-hydroxypropyl)(nitroso)amino]propan-2-ol |
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Traditional Name | diisopropanolnitrosamine |
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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/C6H14N2O3/c1-5(9)3-8(7-11)4-6(2)10/h5-6,9-10H,3-4H2,1-2H3 |
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InChI Key | MNIGYIKCFSPQRJ-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
- Secondary alcohol
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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 IndicesUnderivatized |
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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-hydroxypropyl)amine GC-MS (Non-derivatized) - 70eV, Positive | splash10-014i-9600000000-5cd1127edd5029dc41cb | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Nitrosobis(2-hydroxypropyl)amine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Nitrosobis(2-hydroxypropyl)amine GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Nitrosobis(2-hydroxypropyl)amine GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Nitrosobis(2-hydroxypropyl)amine GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Nitrosobis(2-hydroxypropyl)amine GC-MS (TBDMS_2_1) - 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-Nitrosobis(2-hydroxypropyl)amine 10V, Positive-QTOF | splash10-08fr-0900000000-a743ef32c77a24afbb9b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Nitrosobis(2-hydroxypropyl)amine 20V, Positive-QTOF | splash10-0002-4900000000-dfac644f1848a248d57c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Nitrosobis(2-hydroxypropyl)amine 40V, Positive-QTOF | splash10-000i-9000000000-a8461345037d7e833a60 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Nitrosobis(2-hydroxypropyl)amine 10V, Negative-QTOF | splash10-03di-2900000000-f50c2e6838d6c2c8e777 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Nitrosobis(2-hydroxypropyl)amine 20V, Negative-QTOF | splash10-0k92-9300000000-f7aa78fce6ba7503e9da | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Nitrosobis(2-hydroxypropyl)amine 40V, Negative-QTOF | splash10-0a4l-9000000000-5c1bb21e09c4aeefd461 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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