Flurothyl
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Identification
- Generic Name
- Flurothyl
- DrugBank Accession Number
- DB08969
- Background
Flurothyl is a convulsant primarily used in experimental animals. It was formerly used to induce convulsions as a alternative to electroshock therapy.
- Type
- Small Molecule
- Groups
- Withdrawn
- Structure
- Weight
- Average: 182.0644
Monoisotopic: 182.01663398 - Chemical Formula
- C4H4F6O
- Synonyms
- Flurothyl
- Flurotyl
- External IDs
- SK&F 6539
- SK&F-6539
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Ethers
- Direct Parent
- Dialkyl ethers
- Alternative Parents
- Organofluorides / Hydrocarbon derivatives / Alkyl fluorides
- Substituents
- Aliphatic acyclic compound / Alkyl fluoride / Alkyl halide / Dialkyl ether / Hydrocarbon derivative / Organofluoride / Organohalogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 9Z467FG2YK
- CAS number
- 333-36-8
- InChI Key
- KGPPDNUWZNWPSI-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H4F6O/c5-3(6,7)1-11-2-4(8,9)10/h1-2H2
- IUPAC Name
- 1,1,1-trifluoro-2-(2,2,2-trifluoroethoxy)ethane
- SMILES
- FC(F)(F)COCC(F)(F)F
References
- Synthesis Reference
U.S. Patent 3,661,903.
- General References
- Not Available
- External Links
- PubChem Compound
- 9528
- PubChem Substance
- 310264932
- ChemSpider
- 9155
- ChEBI
- 134824
- ChEMBL
- CHEMBL477874
- ZINC
- ZINC000001482071
- Wikipedia
- Flurothyl
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 122.5-123 U.S. Patent 3,661,903. - Predicted Properties
Property Value Source Water Solubility 2.14 mg/mL ALOGPS logP 1.94 ALOGPS logP 2.03 Chemaxon logS -1.9 ALOGPS pKa (Strongest Basic) -4.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 9.23 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 23.91 m3·mol-1 Chemaxon Polarizability 9.94 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-5e9344ea09754bfa0821 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-a9eaba9b8ec2912a202c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-f91101bb0efa03e29b84 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-cf82c14cee67405dc60a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03e9-2900000000-f9ec3d65deba16b5cd92 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-c6a21c2b734627ffe5cb Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 134.65254 predictedDeepCCS 1.0 (2019) [M+H]+ 137.23561 predictedDeepCCS 1.0 (2019) [M+Na]+ 146.15256 predictedDeepCCS 1.0 (2019)
Drug created at June 09, 2014 16:02 / Updated at February 21, 2021 18:52