NAV

Flurothyl

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Withdrawn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
3D
Similar Structures
Weight
Average: 182.0644
Monoisotopic: 182.01663398
Chemical Formula
C4H4F6O
Synonyms
  • Flurothyl
  • Flurotyl
External IDs
  • SK&F 6539
  • SK&F-6539
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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
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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
PubChem Compound
9528
PubChem Substance
310264932
ChemSpider
9155
ChEBI
134824
ChEMBL
CHEMBL477874
ZINC
ZINC000001482071
Wikipedia
Flurothyl

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)122.5-123U.S. Patent 3,661,903.
Predicted Properties
PropertyValueSource
Water Solubility2.14 mg/mLALOGPS
logP1.94ALOGPS
logP2.03Chemaxon
logS-1.9ALOGPS
pKa (Strongest Basic)-4.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area9.23 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity23.91 m3·mol-1Chemaxon
Polarizability9.94 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-5e9344ea09754bfa0821
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-a9eaba9b8ec2912a202c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-f91101bb0efa03e29b84
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-cf82c14cee67405dc60a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-2900000000-f9ec3d65deba16b5cd92
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-c6a21c2b734627ffe5cb
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-134.65254
predicted
DeepCCS 1.0 (2019)
[M+H]+137.23561
predicted
DeepCCS 1.0 (2019)
[M+Na]+146.15256
predicted
DeepCCS 1.0 (2019)

Drug created at June 09, 2014 16:02 / Updated at February 21, 2021 18:52