Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-06-15 16:58:09 UTC |
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Update Date | 2019-07-23 07:14:37 UTC |
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HMDB ID | HMDB0060573 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Chlorpromazine-N-oxide |
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Description | Chlorpromazine-N-oxide is a metabolite of chlorpromazine. Chlorpromazine (as chlorpromazine hydrochloride, abbreviated CPZ; marketed in the United States as Thorazine and elsewhere as Largactil) is a typical antipsychotic. First synthesized on December 11, 1950, chlorpromazine was the first drug developed with specific antipsychotic action, and would serve as the prototype for the phenothiazine class of drugs, which later grew to comprise several other agents. (Wikipedia) |
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Structure | CN(C)(=O)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2 InChI=1S/C17H19ClN2OS/c1-20(2,21)11-5-10-19-14-6-3-4-7-16(14)22-17-9-8-13(18)12-15(17)19/h3-4,6-9,12H,5,10-11H2,1-2H3 |
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Synonyms | Value | Source |
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2-Chloro-10-(3'-dimethyloxidoaminopropyl)phenothiazine | ChEBI |
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Chemical Formula | C17H19ClN2OS |
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Average Molecular Weight | 334.864 |
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Monoisotopic Molecular Weight | 334.090661637 |
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IUPAC Name | 3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropanamine oxide |
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Traditional Name | chlorpromazine n-oxide |
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CAS Registry Number | Not Available |
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SMILES | CN(C)(=O)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2 |
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InChI Identifier | InChI=1S/C17H19ClN2OS/c1-20(2,21)11-5-10-19-14-6-3-4-7-16(14)22-17-9-8-13(18)12-15(17)19/h3-4,6-9,12H,5,10-11H2,1-2H3 |
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InChI Key | LFDFWIIFGRXCFR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzothiazines |
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Sub Class | Phenothiazines |
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Direct Parent | Phenothiazines |
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Alternative Parents | |
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Substituents | - Phenothiazine
- Alkyldiarylamine
- Diarylthioether
- Aryl thioether
- Tertiary aliphatic/aromatic amine
- Para-thiazine
- Aryl chloride
- Aryl halide
- Benzenoid
- Trialkyl amine oxide
- Tertiary amine
- N-oxide
- Azacycle
- Trisubstituted n-oxide
- Thioether
- Organic nitrogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organic oxide
- Organopnictogen compound
- Amine
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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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 | Not Available | 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 IndicesUnderivatized | 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 - Chlorpromazine-N-oxide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-3192000000-b58a61a04eff14215133 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Chlorpromazine-N-oxide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Chlorpromazine-N-oxide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | 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 - Chlorpromazine-N-oxide 10V, Positive-QTOF | splash10-000i-0139000000-30e61f6508e6c1c508ec | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlorpromazine-N-oxide 20V, Positive-QTOF | splash10-0fe0-2598000000-5c9185020bd700a12cb2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlorpromazine-N-oxide 40V, Positive-QTOF | splash10-0f7x-9350000000-f6eecad2761081125fe3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlorpromazine-N-oxide 10V, Negative-QTOF | splash10-001i-0009000000-bb74226afd9b458ad76c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlorpromazine-N-oxide 20V, Negative-QTOF | splash10-001i-1069000000-47ec271b54f6c21c513e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlorpromazine-N-oxide 40V, Negative-QTOF | splash10-001i-0190000000-ef93452eac6268285bd9 | 2017-10-06 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | - Cytoplasm
- Membrane (predicted from logP)
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Biospecimen Locations | |
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Tissue Locations | |
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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 | Normal | | details | Urine | Expected but not Quantified | Not Quantified | Not Available | Not Available | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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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 | Not Available |
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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 | Not Available |
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KEGG Compound ID | C10966 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 443037 |
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PDB ID | Not Available |
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ChEBI ID | 3648 |
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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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