| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 04:41:20 UTC |
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| Update Date | 2016-11-09 01:15:41 UTC |
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| Accession Number | CHEM017844 |
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| Identification |
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| Common Name | Clomipramine hydrochloride |
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| Class | Small Molecule |
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| Description | A hydrochloride resulting from the reaction of equimolar amounts of clomipramine and hydrogen chloride. One of the more sedating tricyclic antidepressants, it is used for the treatment of depression as well as obsessive-compulsive disorder and phobias. |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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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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| 3-(3-Chloro-10,11-dihydro-5H-dibenzo[b,F]azepin-5-yl)-N,N-dimethylpropan-1-aminium chloride | ChEBI | | 3-Chloroimipramine hydrochloride | ChEBI | | Anafranil | ChEBI | | Chloroimipramine monohydrochloride | ChEBI | | Clomipramine HCL | ChEBI | | Clomipramine monohydrochloride | ChEBI | | Clomipramine maleate (1:1) | MeSH | | Hydiphen | MeSH | | Hydrochloride, clomipramine | MeSH | | Chlorimipramine | MeSH | | Clomipramine | MeSH | | Monohydrochloride, clomipramine | MeSH | | Chlomipramine | MeSH |
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| Chemical Formula | C19H24Cl2N2 |
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| Average Molecular Mass | 351.313 g/mol |
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| Monoisotopic Mass | 350.132 g/mol |
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| CAS Registry Number | 17321-77-6 |
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| IUPAC Name | (3-{14-chloro-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)dimethylamine hydrochloride |
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| Traditional Name | clomipramine hydrochloride |
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| SMILES | Cl.CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2 |
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| InChI Identifier | InChI=1S/C19H23ClN2.ClH/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22;/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3;1H |
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| InChI Key | WIMWMKZEIBHDTH-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as dibenzazepines. Dibenzazepines are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzazepines |
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| Sub Class | Dibenzazepines |
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| Direct Parent | Dibenzazepines |
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| Alternative Parents | |
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| Substituents | - Dibenzazepine
- Alkyldiarylamine
- Tertiary aliphatic/aromatic amine
- Azepine
- Benzenoid
- Aryl halide
- Aryl chloride
- Tertiary aliphatic amine
- Tertiary amine
- Azacycle
- Hydrochloride
- Organopnictogen compound
- Amine
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic 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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| LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-qTof , Positive | splash10-004l-1390000000-b9b1dc448e929810e3d3 | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-004l-1390000000-b9b1dc448e929810e3d3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0009000000-370d40fdb9db2fb50fe2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0009000000-370d40fdb9db2fb50fe2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-0009000000-370d40fdb9db2fb50fe2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0009000000-3db262c38c1415826b81 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0009000000-3db262c38c1415826b81 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-0009000000-3db262c38c1415826b81 | 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 | DBSALT000028 |
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| HMDB ID | Not Available |
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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 | Clomipramine |
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| Chemspider ID | Not Available |
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| ChEBI ID | 3755 |
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| PubChem Compound ID | 68539 |
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| Kegg Compound ID | Not Available |
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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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