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 15:16:52 UTC |
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Update Date | 2023-02-21 17:18:33 UTC |
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HMDB ID | HMDB0015659 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Propylhexedrine |
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Description | Propylhexedrine is only found in individuals that have used or taken this drug. It is an alpha-adrenergic agonist often used in nasal decongestant inhalers. It is used to give temporary relief for nasal congestion from colds, allergic rhinitis, or allergies. Propylhexidrine causes the norepinephrine, dopamine, and serotonin (5HT) transporters to reverse their direction of flow. This inversion leads to a release of these transmitters from the vesicles to the cytoplasm and from the cytoplasm to the synapse. It also antagonizes the action of VMAT2, causing the release of more neurotransmitters. |
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Structure | InChI=1S/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3 |
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Synonyms | Value | Source |
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Dristan inhaler | Kegg | Propylhexedrine hydrochloride | HMDB | Propylhexedrine hydrochloride, (S)-isomer | HMDB | Benzedrex | HMDB | Propylhexadrine | HMDB |
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Chemical Formula | C10H21N |
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Average Molecular Weight | 155.2804 |
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Monoisotopic Molecular Weight | 155.167399677 |
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IUPAC Name | (1-cyclohexylpropan-2-yl)(methyl)amine |
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Traditional Name | propylhexedrine |
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CAS Registry Number | 3595-11-7 |
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SMILES | CNC(C)CC1CCCCC1 |
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InChI Identifier | InChI=1S/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3 |
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InChI Key | JCRIVQIOJSSCQD-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. |
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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 | Dialkylamines |
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Alternative Parents | |
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Substituents | - Secondary aliphatic amine
- Organopnictogen compound
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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 | Solid |
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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 | | Show more...
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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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Propylhexedrine,1TMS,isomer #1 | CC(CC1CCCCC1)N(C)[Si](C)(C)C | 1386.3 | Semi standard non polar | 33892256 | Propylhexedrine,1TMS,isomer #1 | CC(CC1CCCCC1)N(C)[Si](C)(C)C | 1399.2 | Standard non polar | 33892256 | Propylhexedrine,1TMS,isomer #1 | CC(CC1CCCCC1)N(C)[Si](C)(C)C | 1591.6 | Standard polar | 33892256 | Propylhexedrine,1TBDMS,isomer #1 | CC(CC1CCCCC1)N(C)[Si](C)(C)C(C)(C)C | 1611.6 | Semi standard non polar | 33892256 | Propylhexedrine,1TBDMS,isomer #1 | CC(CC1CCCCC1)N(C)[Si](C)(C)C(C)(C)C | 1670.4 | Standard non polar | 33892256 | Propylhexedrine,1TBDMS,isomer #1 | CC(CC1CCCCC1)N(C)[Si](C)(C)C(C)(C)C | 1755.1 | Standard polar | 33892256 |
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Spectra |
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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 - Propylhexedrine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a7l-9400000000-efba189ef1f141e8b0b3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Propylhexedrine 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 - Propylhexedrine 10V, Positive-QTOF | splash10-0a4i-1900000000-2cd61deee437176fca33 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propylhexedrine 20V, Positive-QTOF | splash10-0a4i-9800000000-9cd59f49b880c86dbf94 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propylhexedrine 40V, Positive-QTOF | splash10-0a5c-9100000000-a37f87cbfcbc99cc6a66 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propylhexedrine 10V, Negative-QTOF | splash10-0udi-0900000000-25aee3c613040f85ac26 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propylhexedrine 20V, Negative-QTOF | splash10-0udi-1900000000-7a78a99ec3e8438d4d7b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propylhexedrine 40V, Negative-QTOF | splash10-0a59-9400000000-587915a1db3215ff18f4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propylhexedrine 10V, Positive-QTOF | splash10-0a4i-6900000000-33233f4d3564f2ae6b22 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propylhexedrine 20V, Positive-QTOF | splash10-00e9-9000000000-82dce8b5b1b6fff48250 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propylhexedrine 40V, Positive-QTOF | splash10-053r-9000000000-d05f8392f49abb922b53 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propylhexedrine 10V, Negative-QTOF | splash10-0udi-0900000000-544eb5dd21392ff5b985 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propylhexedrine 20V, Negative-QTOF | splash10-0udi-0900000000-731a6d6fa4cf64979a4d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propylhexedrine 40V, Negative-QTOF | splash10-00dl-6900000000-18c09760a8d3f35eb68f | 2021-10-12 | 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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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Expected but not Quantified | Not Quantified | Not Available | Not Available | Taking drug identified by DrugBank entry DB06714 | | details | Urine | Expected but not Quantified | Not Quantified | Not Available | Not Available | Taking drug identified by DrugBank entry DB06714 | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | DB06714 |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 7277 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Propylhexedrine |
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METLIN ID | Not Available |
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PubChem Compound | 7558 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | Not Available |
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