Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-06 15:16:50 UTC |
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Update Date | 2022-03-07 02:51:46 UTC |
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HMDB ID | HMDB0014886 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Carbinoxamine |
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Description | Carbinoxamine is a first generation antihistamine that competes with free histamine for binding at HA-receptor sites. This antagonizes the effects of histamine on HA-receptors, leading to a reduction of the negative symptoms brought on by histamine HA-receptor binding. The product label for carbinoxamine as an over the counter cough and cold medicine is being modified to state 'do not use' in children under 4 years of age in order to prevent and reduce misuse, as many unapproved carbinoxamine-containing preparations contained inappropriate labeling, which promoted unapproved uses (including management of congestion, cough, the common cold, and the use in children under 2 years of age), which can potentially cause serious health risks. |
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Structure | CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1 InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3 |
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Synonyms | Value | Source |
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(+-)-Carbinoxamine | ChEBI | 2-(p-Chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)pyridine | ChEBI | Carbinoxamina | ChEBI | Carbinoxamine base | ChEBI | Carbinoxaminum | ChEBI | Paracarbinoxamine | ChEBI | {2-[(4-chloro-phenyl)-pyridin-2-yl-methoxy]-ethyl}-dimethyl-amine | ChEBI | 2-(p-Chloro-a-(2-(dimethylamino)ethoxy)benzyl)pyridine | Generator | 2-(p-Chloro-α-(2-(dimethylamino)ethoxy)benzyl)pyridine | Generator | Carbinoxamine maleate | HMDB | Paracarinoxamine | HMDB | Histex PD | HMDB | Histex CT | HMDB | Histex I-e | HMDB |
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Chemical Formula | C16H19ClN2O |
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Average Molecular Weight | 290.788 |
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Monoisotopic Molecular Weight | 290.118590947 |
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IUPAC Name | {2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}dimethylamine |
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Traditional Name | carbinoxamine |
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CAS Registry Number | 486-16-8 |
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SMILES | CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1 |
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InChI Identifier | InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3 |
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InChI Key | OJFSXZCBGQGRNV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzylethers |
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Direct Parent | Benzylethers |
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Alternative Parents | |
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Substituents | - Benzylether
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Aryl halide
- Pyridine
- Heteroaromatic compound
- Tertiary aliphatic amine
- Tertiary amine
- Dialkyl ether
- Ether
- Azacycle
- Organoheterocyclic compound
- Organohalogen compound
- Organic nitrogen compound
- Amine
- Hydrocarbon derivative
- Organopnictogen compound
- Organochloride
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | < 25 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.23 g/L | Not Available | LogP | 2.6 | Not Available |
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Experimental Chromatographic Properties | Experimental Collision Cross Sections |
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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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Experimental GC-MS | GC-MS Spectrum - Carbinoxamine EI-B (Non-derivatized) | splash10-0ab9-9000000000-a413c068c7a879eb2068 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Carbinoxamine EI-B (Non-derivatized) | splash10-0ab9-9000000000-a413c068c7a879eb2068 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Carbinoxamine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0pb9-9180000000-b7d95742727b1ef0a3c4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Carbinoxamine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-0ab9-9200000000-c3abf61d5cdaa81de77d | 2014-09-20 | Not Available | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - Carbinoxamine , positive-QTOF | splash10-0uxr-0490000000-9ece1371a4992f21aa52 | 2017-09-14 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbinoxamine 10V, Positive-QTOF | splash10-0006-1090000000-eecfc1a96c21589df023 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbinoxamine 20V, Positive-QTOF | splash10-006x-4090000000-f55a8c538f446792b084 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbinoxamine 40V, Positive-QTOF | splash10-00di-9210000000-cc26b029a0e987b18446 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbinoxamine 10V, Negative-QTOF | splash10-000i-0090000000-dbe5de39fc21f0c12088 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbinoxamine 20V, Negative-QTOF | splash10-00kr-0190000000-757e5fdc2e3d83027d7a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbinoxamine 40V, Negative-QTOF | splash10-014i-7890000000-70eeab9a0ba6cc4b2449 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbinoxamine 10V, Positive-QTOF | splash10-0f6x-0090000000-8e6319ead8805445ce4f | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbinoxamine 20V, Positive-QTOF | splash10-0udi-0090000000-b1b5900f97954c8ed449 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbinoxamine 40V, Positive-QTOF | splash10-0uk9-5090000000-c844f1f981eb3e25a3bf | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbinoxamine 10V, Negative-QTOF | splash10-000i-0090000000-f8ccd79e440175ba372a | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbinoxamine 20V, Negative-QTOF | splash10-0gb9-2190000000-37dda60416c010f365ad | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbinoxamine 40V, Negative-QTOF | splash10-0gb9-4490000000-742d9da4f019f9a49ad2 | 2021-10-11 | Wishart Lab | View Spectrum |
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