Identification
- Generic Name
- Diethylene glycol diethyl ether
- DrugBank Accession Number
- DB08357
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Diethylene glycol diethyl ether (DB08357)
- 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
Pharmacology
- Indication
Not Available
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Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAcetylcholinesterase Not Available Humans UUncharacterized lipoprotein YbbD Not Available Bacillus subtilis (strain 168) UPhosphoenolpyruvate-protein phosphotransferase Not Available Acinetobacter 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.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
- 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
- External Links
- PubChem Compound
- 8179
- PubChem Substance
- 99444828
- ChemSpider
- 21106583
- 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 36 more
Clinical Trials
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
Property Value Source Water Solubility 11.4 mg/mL ALOGPS logP 0.64 ALOGPS logP 0.74 Chemaxon logS -1.2 ALOGPS pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 27.69 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 44.6 m3·mol-1 Chemaxon Polarizability 19.75 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9956 Blood Brain Barrier + 0.9617 Caco-2 permeable + 0.6684 P-glycoprotein substrate Non-substrate 0.5384 P-glycoprotein inhibitor I Non-inhibitor 0.7381 P-glycoprotein inhibitor II Non-inhibitor 0.8763 Renal organic cation transporter Non-inhibitor 0.8289 CYP450 2C9 substrate Non-substrate 0.8849 CYP450 2D6 substrate Non-substrate 0.846 CYP450 3A4 substrate Non-substrate 0.6401 CYP450 1A2 substrate Non-inhibitor 0.8245 CYP450 2C9 inhibitor Non-inhibitor 0.9147 CYP450 2D6 inhibitor Non-inhibitor 0.9348 CYP450 2C19 inhibitor Non-inhibitor 0.9136 CYP450 3A4 inhibitor Non-inhibitor 0.9682 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8896 Ames test Non AMES toxic 0.7933 Carcinogenicity Carcinogens 0.5528 Biodegradation Not ready biodegradable 0.5093 Rat acute toxicity 1.5452 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8567 hERG inhibition (predictor II) Non-inhibitor 0.7523
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key GC-MS Spectrum - EI-B GC-MS splash10-0592-9000000000-4e9ad418fc4bb959f015 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- 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
- 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]
- 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
- 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]
- 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
- 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