| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 04:41:41 UTC |
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| Update Date | 2016-11-09 01:15:41 UTC |
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| Accession Number | CHEM017853 |
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| Identification |
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| Common Name | Ecopipam |
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| Class | Small Molecule |
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| Description | Ecopipam has been used in trials studying the treatment of Tourette's Syndrome, Lesch-Nyhan Disease, Pathological Gambling, and Self-injurious Behavior. |
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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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| 6,7,7a,8,9,13b-hexahydro-3-chloro-2-Hydroxy-N-methyl-5H-benzo(D)naphtho-(2,1b)azepine | MeSH |
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| Chemical Formula | C19H20ClNO |
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| Average Molecular Mass | 313.830 g/mol |
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| Monoisotopic Mass | 313.123 g/mol |
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| CAS Registry Number | 112108-01-7 |
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| IUPAC Name | (1R,11S)-5-chloro-10-methyl-10-azatetracyclo[9.8.0.0²,⁷.0¹⁴,¹⁹]nonadeca-2,4,6,14,16,18-hexaen-4-ol |
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| Traditional Name | ecopipam |
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| SMILES | [H][C@]12CCC3=CC=CC=C3[C@]1([H])C1=CC(O)=C(Cl)C=C1CCN2C |
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| InChI Identifier | InChI=1S/C19H20ClNO/c1-21-9-8-13-10-16(20)18(22)11-15(13)19-14-5-3-2-4-12(14)6-7-17(19)21/h2-5,10-11,17,19,22H,6-9H2,1H3/t17-,19+/m0/s1 |
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| InChI Key | DMJWENQHWZZWDF-PKOBYXMFSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered 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 | Not Available |
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| Direct Parent | Benzazepines |
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| Alternative Parents | |
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| Substituents | - Benzazepine
- Tetralin
- 1-hydroxy-2-unsubstituted benzenoid
- Azepine
- Aralkylamine
- Aryl chloride
- Aryl halide
- Benzenoid
- Tertiary amine
- Tertiary aliphatic amine
- Azacycle
- Amine
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0009000000-d22c7a611224f1c2e06d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0159000000-bcdada22b5767dbb0129 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-1001-0970000000-06a951a35253ae8ff92a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0009000000-d13b9335ef5cadd5241b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0029000000-d8a99904190a544ca04c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004m-6390000000-4a35b62c1b2d0a6ddb83 | 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 | DB12273 |
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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 | Ecopipam |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 107930 |
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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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