| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 03:31:07 UTC |
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| Update Date | 2016-10-28 10:04:18 UTC |
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| Accession Number | CHEM021435 |
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| Identification |
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| Common Name | Clozapine N-oxide |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - HMDB Contaminants - Urine
- Suspected Compounds - Waste Water
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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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| Clozapine N-oxide | MeSH | | 8-chloro-11-(4-Methyl-1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine N-oxide | MeSH |
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| Chemical Formula | C18H19ClN4O |
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| Average Molecular Mass | 342.830 g/mol |
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| Monoisotopic Mass | 342.125 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 4-{6-chloro-2,9-diazatricyclo[9.4.0.0³,⁸]pentadeca-1,3(8),4,6,10,12,14-heptaen-10-yl}-1-methyl-1λ⁵-piperazin-1-one |
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| Traditional Name | 4-{6-chloro-2,9-diazatricyclo[9.4.0.0³,⁸]pentadeca-1,3(8),4,6,10,12,14-heptaen-10-yl}-1-methyl-1λ⁵-piperazin-1-one |
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| SMILES | CN1(=O)CCN(CC1)C1=C2C=CC=CC2=NC2=C(N1)C=C(Cl)C=C2 |
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| InChI Identifier | InChI=1S/C18H19ClN4O/c1-23(24)10-8-22(9-11-23)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3 |
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| InChI Key | WYRDWWAASBTJLM-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as dibenzodiazepines. Dibenzodiazepines are compounds containing a dibenzodiazepine moiety, which consists of two benzene connected by diazepine ring. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzodiazepines |
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| Sub Class | Dibenzodiazepines |
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| Direct Parent | Dibenzodiazepines |
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| Alternative Parents | |
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| Substituents | - Dibenzodiazepine
- 1,4-benzodiazepine
- Para-diazepine
- Secondary aliphatic/aromatic amine
- N-methylpiperazine
- N-alkylpiperazine
- Aryl chloride
- Aryl halide
- 1,4-diazinane
- Piperazine
- Benzenoid
- Trialkyl amine oxide
- Trisubstituted n-oxide
- Secondary amine
- N-oxide
- Azacycle
- Organic oxide
- Organopnictogen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organic oxygen compound
- Amine
- Organic zwitterion
- Organic nitrogen compound
- Hydrocarbon derivative
- 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 | splash10-0006-0009000000-369e02c14c3fa5536b23 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-006x-0069000000-1b4e5d197c649cc979f6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00xu-3190000000-d303712f4457df26b76b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0009000000-57d5c44d79a2def1bb1d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0009000000-a1724631e17f5f48858a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-0190000000-35935bb9bc6d04222bdb | 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 | Not Available |
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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 | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 2819 |
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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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