Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 03:30:33 UTC |
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Update Date | 2016-10-28 10:04:18 UTC |
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Accession Number | CHEM021424 |
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Identification |
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Common Name | Quetiapine Sulfoxide |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | - 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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Sulfoxide metabolite (inactive) | ChEMBL | Sulphoxide metabolite (inactive) | Generator |
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Chemical Formula | C21H25N3O3S |
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Average Molecular Mass | 399.510 g/mol |
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Monoisotopic Mass | 399.162 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 10-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-2λ⁴-thia-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one |
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Traditional Name | 10-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-2λ⁴-thia-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one |
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SMILES | OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2S(=O)C2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C21H25N3O3S/c25-14-16-27-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)28(26)20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2 |
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InChI Key | FXJNLPUSSHEDON-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as dibenzothiazepines. Dibenzothiazepines are compounds containing a dibenzothiazepine moiety, which consists of two benzene connected by a thiazepine ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzothiazepines |
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Sub Class | Dibenzothiazepines |
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Direct Parent | Dibenzothiazepines |
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Alternative Parents | |
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Substituents | - Dibenzothiazepine
- N-alkylpiperazine
- 1,4-diazinane
- Piperazine
- Benzenoid
- Imidolactam
- Sulfoxide
- Tertiary amine
- Tertiary aliphatic amine
- Azacycle
- Carboxylic acid amidine
- Dialkyl ether
- Ether
- Amidine
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Sulfinyl compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxide
- Primary alcohol
- Hydrocarbon derivative
- Alcohol
- Organic nitrogen compound
- Organic oxygen compound
- Amine
- 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-046s-8219000000-447902941cce0729e1e8 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0004900000-c42f1ada4439647ef91a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-1392000000-4d175721e5cee9496b57 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052n-7379000000-f2c23c0a7247c562be04 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-1029000000-7219acd8c4dbdd8983b0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052b-2149000000-3f14e51b12405b11f37c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-08fu-9701000000-58e69aa9a5cdd12a517f | 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 | 10431050 |
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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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