Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-22 06:46:37 UTC |
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Update Date | 2016-11-09 01:16:08 UTC |
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Accession Number | CHEM020091 |
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Identification |
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Common Name | Dexfenfluramine hydrochloride |
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Class | Small Molecule |
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Description | The hydrochloride salt of (S)-fenfluramine. It stimulates the release of serotonin and selectively inhibits its reuptake, but unlike the racemate it does not possess catecholamine agonist activity. It was formerly given by mouth in the treatment of obesity, but, like the racemate, was withdrawn wolrdwide following reports of valvular heart defects. |
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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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(+)-(S)-N-Ethyl-alpha-methyl-m-(trifluoromethyl)phenethylamine hydrochloride | ChEBI | (+)-Fenfluramine hydrochloride | ChEBI | (2S)-N-Ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine hydrochloride | ChEBI | Dexfenfluramine HCL | ChEBI | Dexfenfluramine hydrochloride | ChEBI | Dextrofenfluramine hydrochloride | ChEBI | D-Fenfluramine hydrochloride | Kegg | Redux | Kegg | (+)-(S)-N-Ethyl-a-methyl-m-(trifluoromethyl)phenethylamine hydrochloride | Generator | (+)-(S)-N-Ethyl-α-methyl-m-(trifluoromethyl)phenethylamine hydrochloride | Generator | Hydrochloride, dexfenfluramine | MeSH | Wyeth brand OF dexfenfluramine hydrochloride | MeSH | Dexfenfluramine | MeSH |
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Chemical Formula | C12H17ClF3N |
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Average Molecular Mass | 267.720 g/mol |
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Monoisotopic Mass | 267.100 g/mol |
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CAS Registry Number | 3239-45-0 |
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IUPAC Name | ethyl[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amine hydrochloride |
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Traditional Name | dexfenfluramine hydrochloride |
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SMILES | Cl.[H][C@](C)(CC1=CC(=CC=C1)C(F)(F)F)NCC |
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InChI Identifier | InChI=1S/C12H16F3N.ClH/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;/h4-6,8-9,16H,3,7H2,1-2H3;1H/t9-;/m0./s1 |
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InChI Key | ZXKXJHAOUFHNAS-FVGYRXGTSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Phenethylamines |
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Direct Parent | Amphetamines and derivatives |
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Alternative Parents | |
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Substituents | - Amphetamine or derivatives
- Trifluoromethylbenzene
- Phenylpropane
- Aralkylamine
- Secondary aliphatic amine
- Secondary amine
- Alkyl fluoride
- Hydrochloride
- Hydrocarbon derivative
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Organopnictogen compound
- Organic nitrogen compound
- Amine
- Alkyl halide
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0090000000-8292332155191684a9ee | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0090000000-8292332155191684a9ee | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-0090000000-8292332155191684a9ee | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-b1c71d4573e11986add5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0090000000-b1c71d4573e11986add5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-0090000000-b1c71d4573e11986add5 | 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 | 59730 |
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PubChem Compound ID | 66264 |
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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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