NAV

Diethylene glycol diethyl ether

Identification

Generic Name
Diethylene glycol diethyl ether
DrugBank Accession Number
DB08357
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 162.2267
Monoisotopic: 162.125594442
Chemical Formula
C8H18O3
Synonyms
  • 1-ethoxy-2-(2-ethoxyethoxy)ethane
  • 1-Ethoxy-2-(beta-ethoxyethoxy)ethane
  • Diethyl carbitol
  • Diethyldiethylene glycol
  • Diethylene glycol diethyl ether
  • Ethyl diglyme
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAcetylcholinesteraseNot AvailableHumans
UUncharacterized lipoprotein YbbDNot AvailableBacillus subtilis (strain 168)
UPhosphoenolpyruvate-protein phosphotransferaseNot AvailableAcinetobacter sp. (strain ADP1)
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
Not Available
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
polyether (CHEBI:44664)
Affected organisms
Not Available

Chemical Identifiers

UNII
ZH086O935Z
CAS number
112-36-7
InChI Key
RRQYJINTUHWNHW-UHFFFAOYSA-N
InChI
InChI=1S/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3
IUPAC Name
1-ethoxy-2-(2-ethoxyethoxy)ethane
SMILES
CCOCCOCCOCC

References

General References
Not Available
PubChem Compound
8179
PubChem Substance
99444828
ChemSpider
21106583
RxNav
1435108
ChEBI
44664
ChEMBL
CHEMBL1235106
ZINC
ZINC000002041052
PDBe Ligand
P4G
Wikipedia
Diethylene_glycol_diethyl_ether
PDB Entries
2gyu / 2jgl / 2whr / 3bmx / 3ci6 / 3wmr / 4bwc / 4k3x / 4ony / 4pbt …
show 41 more

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
Not Available
Predicted Properties
PropertyValueSource
Water Solubility11.4 mg/mLALOGPS
logP0.64ALOGPS
logP0.74Chemaxon
logS-1.2ALOGPS
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area27.69 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity44.6 m3·mol-1Chemaxon
Polarizability19.75 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9956
Blood Brain Barrier+0.9617
Caco-2 permeable+0.6684
P-glycoprotein substrateNon-substrate0.5384
P-glycoprotein inhibitor INon-inhibitor0.7381
P-glycoprotein inhibitor IINon-inhibitor0.8763
Renal organic cation transporterNon-inhibitor0.8289
CYP450 2C9 substrateNon-substrate0.8849
CYP450 2D6 substrateNon-substrate0.846
CYP450 3A4 substrateNon-substrate0.6401
CYP450 1A2 substrateNon-inhibitor0.8245
CYP450 2C9 inhibitorNon-inhibitor0.9147
CYP450 2D6 inhibitorNon-inhibitor0.9348
CYP450 2C19 inhibitorNon-inhibitor0.9136
CYP450 3A4 inhibitorNon-inhibitor0.9682
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8896
Ames testNon AMES toxic0.7933
CarcinogenicityCarcinogens 0.5528
BiodegradationNot ready biodegradable0.5093
Rat acute toxicity1.5452 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8567
hERG inhibition (predictor II)Non-inhibitor0.7523
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - EI-BGC-MSsplash10-0592-9000000000-4e9ad418fc4bb959f015
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9100000000-ea72c484a0b29b6e8b3b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-08g0-9100000000-a67cf54b93ddcb114df6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05i1-9000000000-3446b791cc15024f0461
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-9000000000-22c8aa34a8c2f936bc2b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0btc-9000000000-21ad2ac03772961c4548
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006t-9000000000-1ab6ec1634d537ffea90
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]-143.889722
predicted
DarkChem Lite v0.1.0
[M-H]-143.442722
predicted
DarkChem Lite v0.1.0
[M-H]-138.8085
predicted
DeepCCS 1.0 (2019)
[M+H]+143.682122
predicted
DarkChem Lite v0.1.0
[M+H]+143.499922
predicted
DarkChem Lite v0.1.0
[M+H]+141.02864
predicted
DeepCCS 1.0 (2019)
[M+Na]+143.737622
predicted
DarkChem Lite v0.1.0
[M+Na]+143.699622
predicted
DarkChem Lite v0.1.0
[M+Na]+149.96136
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Acetylcholinesterase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine hydrolase activity
Specific Function
Terminates signal transduction at the neuromuscular junction by rapid hydrolysis of the acetylcholine released into the synaptic cleft. Role in neuronal apoptosis.
Gene Name
ACHE
Uniprot ID
P22303
Uniprot Name
Acetylcholinesterase
Molecular Weight
67795.525 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Details2. Uncharacterized lipoprotein YbbD
Kind
Protein
Organism
Bacillus subtilis (strain 168)
Pharmacological action
Unknown
General Function
Beta-n-acetylhexosaminidase activity
Specific Function
Plays a role in peptidoglycan recycling by cleaving the terminal beta-1,4-linked N-acetylglucosamine (GlcNAc) from peptide-linked peptidoglycan fragments, giving rise to free GlcNAc, anhydro-N-acet...
Gene Name
nagZ
Uniprot ID
P40406
Uniprot Name
Beta-hexosaminidase
Molecular Weight
70579.905 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Details3. Phosphoenolpyruvate-protein phosphotransferase
Kind
Protein
Organism
Acinetobacter sp. (strain ADP1)
Pharmacological action
Unknown
General Function
Phosphoenolpyruvate-protein phosphotransferase activity
Specific Function
Not Available
Gene Name
ptsP
Uniprot ID
Q6FEW8
Uniprot Name
Phosphoenolpyruvate-protein phosphotransferase
Molecular Weight
85543.425 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:31 / Updated at June 12, 2020 16:52