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 | 2022-03-07 02:52:02 UTC |
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HMDB ID | HMDB0015585 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Chlophedianol |
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Description | Chlophedianol, also known as clofedanolum or antitussin, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Chlophedianol is a drug which is used in the treatment of dry cough. Based on a literature review very few articles have been published on Chlophedianol. |
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Structure | CN(C)CCC(O)(C1=CC=CC=C1)C1=CC=CC=C1Cl InChI=1S/C17H20ClNO/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18/h3-11,20H,12-13H2,1-2H3 |
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Synonyms | Value | Source |
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Clofedanolum | ChEBI | Antitussin | Kegg | Chlophendianol hydrochloride | HMDB | 2-Chloro-alpha-(2-dimethylaminoethyl)benzhydrol | HMDB | Baltix | HMDB | Clofedanol hydrochloride | HMDB | 1-(2-Chlorophenyl)-3-(dimethylamino)-1-phenyl-1-propanol | HMDB | 1-Phenyl-1-(O-chlorophenyl)-3-dimethylaminopropanol | HMDB | 2-Chloro-alpha-(2-(dimethylamino)ethyl)benzhydrol | HMDB | alpha-(Dimethylaminoethyl)-O-chlorobenzhydrol | HMDB | Chlofedanol | HMDB | Clofedano | HMDB | Clofedanol | HMDB | Clophedianol base | HMDB | 1-(10-(3-(4-(2-Hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl)-1-propanone | HMDB | Carfenazina | HMDB | Carfenazine | HMDB | Carfenazinum | HMDB | Carphenazin | HMDB | 2-(ACETYLOXY)benzoIC ACID | HMDB | 2-Acetoxybenzenecarboxylic acid | HMDB | 2-Acetoxybenzoic acid | HMDB | Acetylsalicylate | HMDB | Acetylsalicylsaeure | HMDB | Acide 2-(acetyloxy)benzoique | HMDB | Acide acetylsalicylique | HMDB | Acido acetilsalicilico | HMDB | Acidum acetylsalicylicum | HMDB | ASA | HMDB | Azetylsalizylsaeure | HMDB | Easprin | HMDB | O-Acetoxybenzoic acid | HMDB | O-Acetylsalicylic acid | HMDB | O-Carboxyphenyl acetate | HMDB | Salicylic acid acetate | HMDB | Acetylsalicylic acid | HMDB | Aspalon | HMDB | Durlaza | HMDB | 2-(ACETYLOXY)benzoate | HMDB | 2-Acetoxybenzenecarboxylate | HMDB | 2-Acetoxybenzoate | HMDB | O-Acetoxybenzoate | HMDB | O-Acetylsalicylate | HMDB | O-Carboxyphenyl acetic acid | HMDB | Salicylate acetate | HMDB | Salicylic acid acetic acid | HMDB | 2-Carboxyphenyl acetate | HMDB | Acenterine | HMDB | Acetard | HMDB | Aceticyl | HMDB | Acetol | HMDB | Acetonyl | HMDB | Acetophen | HMDB | Acetosal | HMDB | Acetosalin | HMDB | Acetylin | HMDB | Acetyonyl | HMDB | Acetysal | HMDB | Acetysalicylic acid | HMDB | Acylpyrin | HMDB | Asatard | HMDB | Aspergum | HMDB | Aspirdrops | HMDB | Benaspir | HMDB | Bialpirinia | HMDB | Bufferin | HMDB | Caprin | HMDB | Cardioaspirina | HMDB | Ecolen | HMDB | Ecotrin | HMDB | Empirin | HMDB | Endosprin | HMDB | Endydol | HMDB | O-(Acetyloxy)benzoate | HMDB | O-(Acetyloxy)benzoic acid | HMDB | Persistin | HMDB | Pharmacin | HMDB | Polopiryna | HMDB | Premaspin | HMDB | Rheumintabletten | HMDB | Rhodine | HMDB | Salcetogen | HMDB | Saletin | HMDB | Salospir | HMDB | Solprin | HMDB | Solprin acid | HMDB | Solpyron | HMDB | Tasprin | HMDB | Temperal | HMDB | Toldex | HMDB | Triaminicin | HMDB | Magnecyl | HMDB | Polopirin | HMDB | Solupsan | HMDB | Zorprin | HMDB | Dispril | HMDB | Aloxiprimum | HMDB | Colfarit | HMDB | Micristin | HMDB | Acid, acetylsalicylic | HMDB | Chlophedianol | ChEBI |
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Chemical Formula | C17H20ClNO |
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Average Molecular Weight | 289.8 |
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Monoisotopic Molecular Weight | 289.123341974 |
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IUPAC Name | 1-(2-chlorophenyl)-3-(dimethylamino)-1-phenylpropan-1-ol |
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Traditional Name | baltix |
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CAS Registry Number | 791-35-5 |
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SMILES | CN(C)CCC(O)(C1=CC=CC=C1)C1=CC=CC=C1Cl |
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InChI Identifier | InChI=1S/C17H20ClNO/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18/h3-11,20H,12-13H2,1-2H3 |
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InChI Key | WRCHFMBCVFFYEQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. |
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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 | Diphenylmethanes |
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Direct Parent | Diphenylmethanes |
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Alternative Parents | |
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Substituents | - Diphenylmethane
- Chlorobenzene
- Aralkylamine
- Halobenzene
- Aryl chloride
- Aryl halide
- 1,3-aminoalcohol
- Tertiary alcohol
- Tertiary aliphatic amine
- Tertiary amine
- Organic nitrogen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organooxygen compound
- Aromatic alcohol
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Amine
- Alcohol
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Not Available | 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 | 0.062 g/L | 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 IndicesUnderivatizedDerivatized | Show more...
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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 - Chlophedianol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-6920000000-9663bc4c9b4c6cddf803 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Chlophedianol GC-MS (1 TMS) - 70eV, Positive | splash10-000l-3190000000-c824c404a084a83de8cd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Chlophedianol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-0pb9-9560000000-539851d74afb04d60422 | 2014-09-20 | Not Available | 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 - Chlophedianol 10V, Positive-QTOF | splash10-002f-0490000000-3b2ca74cacc7304a7ac4 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlophedianol 20V, Positive-QTOF | splash10-0007-0290000000-6bbcb1c25f0ce2866aa3 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlophedianol 40V, Positive-QTOF | splash10-0a7i-3900000000-14ead6824a79b1c917d0 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlophedianol 10V, Negative-QTOF | splash10-000i-0090000000-f2501d0b07fcc1bbf258 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlophedianol 20V, Negative-QTOF | splash10-002r-6190000000-130788ec7458ac9f9483 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlophedianol 40V, Negative-QTOF | splash10-00or-9450000000-03b65fc4b4d7b5b0a9df | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlophedianol 10V, Positive-QTOF | splash10-0006-0090000000-14dbfe1b830a461833ee | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlophedianol 20V, Positive-QTOF | splash10-052f-2090000000-f53ebc7ce557c3f61718 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlophedianol 40V, Positive-QTOF | splash10-0a6r-9340000000-65e2916096fe866007e2 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlophedianol 10V, Negative-QTOF | splash10-000i-0090000000-3833a1b9bfc0387cd5b7 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlophedianol 20V, Negative-QTOF | splash10-000i-3390000000-563ec7bd3091dfff650a | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlophedianol 40V, Negative-QTOF | splash10-001i-9570000000-b5963bbd2197b868f196 | 2021-10-11 | Wishart 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 DB04837 | | details | Urine | Expected but not Quantified | Not Quantified | Not Available | Not Available | Taking drug identified by DrugBank entry DB04837 | | details |
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Abnormal Concentrations |
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| Not Available |
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Predicted Concentrations |
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Blood | 0.000 uM | Adult (>18 years old) | Both | Normal | Predicted based on drug qualities | Blood | 0.000 umol/mmol creatinine | Adult (>18 years old) | Both | Normal | Predicted based on drug qualities |
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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 | DB04837 |
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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 | 2693 |
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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 | Clofedanol |
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METLIN ID | Not Available |
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PubChem Compound | 2795 |
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PDB ID | Not Available |
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ChEBI ID | 135207 |
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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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