| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:00:51 UTC |
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| Update Date | 2016-11-09 01:15:44 UTC |
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| Accession Number | CHEM018121 |
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| Identification |
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| Common Name | Fluoperazine dihydrochloride |
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| Class | Small Molecule |
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| Description | |
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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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| 2-Trifluoromethyl-10-(3'-(1-methyl-4-piperazinyl)propyl)phenothiazine dihydrochloride | ChEBI | | Trifluoperazine dihydrochloride | ChEBI | | Trifluoperazine HCL | ChEBI | | Trifluoroperazine dihydrochloride | ChEBI | | Trifluperazine dihydrochloride | ChEBI | | Stelazine | Kegg | | Flupazine | MeSH | | Trifluoperazine | MeSH | | Trifluperazine | MeSH | | ApoTrifluoperazine | MeSH | | Eskazine | MeSH | | Trifluoroperazine | MeSH | | Apo trifluoperazine | MeSH | | Terfluzine | MeSH | | Apo-trifluoperazine | MeSH | | Triftazin | MeSH | | Scios brand OF trifluoperazine hydrochloride | MeSH | | Rhone poulenc rorer brand OF trifluoperazine hydrochloride | MeSH | | Rhone-poulenc rorer brand OF trifluoperazine hydrochloride | MeSH | | Allphar brand OF trifluoperazine hydrochloride | MeSH | | Apotex brand OF trifluoperazine hydrochloride | MeSH | | GlaxoSmithKline brand OF trifluoperazine hydrochloride | MeSH | | Link brand OF trifluoperazine hydrochloride | MeSH | | Psicofarma brand OF trifluoperazine hydrochloride | MeSH | | SmithKline beecham brand OF trifluoperazine hydrochloride | MeSH |
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| Chemical Formula | C21H26Cl2F3N3S |
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| Average Molecular Mass | 480.417 g/mol |
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| Monoisotopic Mass | 479.118 g/mol |
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| CAS Registry Number | 440-17-5 |
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| IUPAC Name | 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine dihydrochloride |
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| Traditional Name | trifluoperazine dihydrochloride |
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| SMILES | Cl.Cl.CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1 |
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| InChI Identifier | InChI=1S/C21H24F3N3S.2ClH/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24;;/h2-3,5-8,15H,4,9-14H2,1H3;2*1H |
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| InChI Key | BXDAOUXDMHXPDI-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
- N-alkylpiperazine
- N-methylpiperazine
- Para-thiazine
- 1,4-diazinane
- Piperazine
- Benzenoid
- Tertiary aliphatic amine
- Tertiary amine
- Azacycle
- Thioether
- Organic nitrogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Organopnictogen compound
- Amine
- Alkyl halide
- Hydrochloride
- Alkyl fluoride
- 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 | splash10-014i-0190000000-2cf60f5feed4a6bd0903 | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-0a4i-0210900000-c9f7a6645e61152d8d72 | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-014i-0190000000-2cf60f5feed4a6bd0903 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0000900000-a4d2f1ce1736661eed55 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0000900000-a4d2f1ce1736661eed55 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-0000900000-a4d2f1ce1736661eed55 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000900000-570daaa24ef938f5e790 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0000900000-570daaa24ef938f5e790 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-0000900000-570daaa24ef938f5e790 | 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 | DBSALT000569 |
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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 | Trifluoperazine |
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| Chemspider ID | Not Available |
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| ChEBI ID | 9710 |
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| PubChem Compound ID | 66064 |
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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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