| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 18:20:51 UTC |
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| Update Date | 2016-11-09 01:17:25 UTC |
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| Accession Number | CHEM022122 |
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| Identification |
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| Common Name | Tridihexethyl |
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| Class | Small Molecule |
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| Description | Tridihexethyl is a synthetic anticholinergic agent which has been shown in experimental and clinical studies to have a pronounced antispasmodic and antisecretory effect on the gastrointestinal tract. Tridihexethyl is an antimuscarinic, anticholinergic drug. Tridihexethyl is no longer available in the US market. |
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| Contaminant Sources | - HMDB Contaminants - Urine
- STOFF IDENT Compounds
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Propethonum | ChEBI | | Tridihexethyl iodide | HMDB | | Tridihexylethyl chloride | HMDB | | (3-Cyclohexyl-3-hydroxy-3-phenylpropyl)triethylammonium iodide | HMDB | | Tridihexethyl decylsulfate | HMDB | | Pathilon | HMDB | | Chloride OF tridihexethyl | HMDB |
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| Chemical Formula | C21H36NO |
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| Average Molecular Mass | 318.517 g/mol |
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| Monoisotopic Mass | 318.280 g/mol |
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| CAS Registry Number | 60-49-1 |
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| IUPAC Name | (3-cyclohexyl-3-hydroxy-3-phenylpropyl)triethylazanium |
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| Traditional Name | tridihexethyl |
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| SMILES | CC[N+](CC)(CC)CCC(O)(C1CCCCC1)C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1 |
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| InChI Key | NPRHVSBSZMAEIN-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. |
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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 | Aralkylamines |
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| Alternative Parents | |
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| Substituents | - Aralkylamine
- Monocyclic benzene moiety
- Benzenoid
- 1,3-aminoalcohol
- Tetraalkylammonium salt
- Quaternary ammonium salt
- Tertiary alcohol
- Organic oxygen compound
- Alcohol
- Aromatic alcohol
- Organic salt
- Hydrocarbon derivative
- Organooxygen compound
- Organopnictogen compound
- Organic cation
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a59-8971000000-2ecee937b21e78ee8b21 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-0c29-4296000000-66242f6ffe50c7e1393d | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0009000000-8740c81da0de6d35bbc6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0wmi-3933000000-b934d2d3b2f3a2b1357f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f79-9410000000-390e4eb521f92aeb1b63 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-1639000000-c616b0c7af47dd96b29f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udr-8930000000-dc7166aed4c606073c7c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uki-8900000000-fe7fb13296d83ecaeb54 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | DB00505 |
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| HMDB ID | HMDB0014648 |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Tridihexethyl |
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| Chemspider ID | 19124 |
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| ChEBI ID | 9701 |
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| PubChem Compound ID | 20299 |
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| Kegg Compound ID | C07861 |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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