NAV

Diethyl ether

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Diethyl ether
DrugBank Accession Number
DB13598
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 74.1216
Monoisotopic: 74.073164942
Chemical Formula
C4H10O
Synonyms
  • Ether
External IDs
  • NSC-100036
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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.
DrugInteraction
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1,2-BenzodiazepineThe risk or severity of CNS depression can be increased when 1,2-Benzodiazepine is combined with Diethyl ether.
AcebutololDiethyl ether may decrease the antihypertensive activities of Acebutolol.
AceclofenacThe risk or severity of hypertension can be increased when Aceclofenac is combined with Diethyl ether.
AcemetacinThe risk or severity of hypertension can be increased when Diethyl ether is combined with Acemetacin.
AcetazolamideThe risk or severity of CNS depression can be increased when Acetazolamide is combined with Diethyl ether.
Food Interactions
Not Available

Categories

ATC Codes
N01AA01 — Diethyl ether
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
Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Dialkyl ether / Hydrocarbon derivative
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
ether (CHEBI:35702) / a small molecule (DIETHYLETHER)
Affected organisms
Not Available

Chemical Identifiers

UNII
0F5N573A2Y
CAS number
60-29-7
InChI Key
RTZKZFJDLAIYFH-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3
IUPAC Name
ethoxyethane
SMILES
CCOCC

References

General References
Not Available
Human Metabolome Database
HMDB0062326
KEGG Compound
C13240
ChemSpider
3168
RxNav
1363043
ChEBI
35702
ChEMBL
CHEMBL16264
ZINC
ZINC000001657408
PDBe Ligand
ETZ
Wikipedia
Diethyl_ether
PDB Entries
4hp2

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
4Unknown StatusPreventionCerebral Hypoxia / Postoperative Delirium (POD)1
4Unknown StatusTreatmentPain on Propofol IV Injection1
Not AvailableCompletedPreventionSurgery, Cardiac1
Not AvailableUnknown StatusSupportive CareBrain Neoplasm1
Not AvailableWithdrawnSupportive CareFemale Breast Cancer1

Pharmacoeconomics

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

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility39.0 mg/mLALOGPS
logP1.12ALOGPS
logP0.84Chemaxon
logS-0.28ALOGPS
pKa (Strongest Basic)-4.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area9.23 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity22.51 m3·mol-1Chemaxon
Polarizability9.33 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
GC-MS Spectrum - EI-BGC-MSsplash10-001i-9000000000-ff3ce446c6b7cd58b202
GC-MS Spectrum - EI-BGC-MSsplash10-003r-9000000000-539b7fc110138db40d75
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004i-9000000000-10d91e40ecddd76245c4
Mass Spectrum (Electron Ionization)MSsplash10-0560-9000000000-190d02146f42b3306a37
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-9000000000-b9d6d4028a1a17e74ce1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-611dc57cdc6967065ef7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-bc9231461c297cc0bb6b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-9000000000-7067b90faf98caf6f0a8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6u-9000000000-c1d0e873a839d83de16c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0007-9000000000-58e28e7238c7a20ceaec
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
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]-105.9254407
predicted
DarkChem Lite v0.1.0
[M-H]-105.9367407
predicted
DarkChem Lite v0.1.0
[M-H]-105.9758407
predicted
DarkChem Lite v0.1.0
[M-H]-120.51241
predicted
DeepCCS 1.0 (2019)
[M+H]+107.0937407
predicted
DarkChem Lite v0.1.0
[M+H]+107.0647407
predicted
DarkChem Lite v0.1.0
[M+H]+106.9403407
predicted
DarkChem Lite v0.1.0
[M+H]+122.40221
predicted
DeepCCS 1.0 (2019)
[M+Na]+106.4450407
predicted
DarkChem Lite v0.1.0
[M+Na]+106.4154407
predicted
DarkChem Lite v0.1.0
[M+Na]+106.3074407
predicted
DarkChem Lite v0.1.0
[M+Na]+129.93033
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:45 / Updated at June 12, 2020 16:53