Identification
- Generic Name
- Diethylene glycol ethyl methyl ether
- DrugBank Accession Number
- DB03508
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Diethylene glycol ethyl methyl ether (DB03508)
- Weight
- Average: 148.2001
Monoisotopic: 148.109944378 - Chemical Formula
- C7H16O3
- Synonyms
- 1-ethoxy-2-(2-methoxyethoxy)ethane
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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
- 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.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
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- LF64ICW5Y3
- CAS number
- 1002-67-1
- InChI Key
- CNJRPYFBORAQAU-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H16O3/c1-3-9-6-7-10-5-4-8-2/h3-7H2,1-2H3
- IUPAC Name
- 1-ethoxy-2-(2-methoxyethoxy)ethane
- SMILES
- CCOCCOCCOC
References
- General References
- Not Available
- External Links
- PDB Entries
- 1pjx / 2y2v / 3o4p / 4fru / 4frv / 4ime / 4imf / 4img / 5nq8 / 5vfm … show 2 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 25.3 mg/mL ALOGPS logP 0.23 ALOGPS logP 0.39 Chemaxon logS -0.77 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 7 Chemaxon Refractivity 39.85 m3·mol-1 Chemaxon Polarizability 17.62 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
Property Value Probability Human Intestinal Absorption + 0.9951 Blood Brain Barrier + 0.9717 Caco-2 permeable + 0.6988 P-glycoprotein substrate Non-substrate 0.5165 P-glycoprotein inhibitor I Non-inhibitor 0.7274 P-glycoprotein inhibitor II Non-inhibitor 0.7991 Renal organic cation transporter Non-inhibitor 0.8186 CYP450 2C9 substrate Non-substrate 0.8928 CYP450 2D6 substrate Non-substrate 0.8227 CYP450 3A4 substrate Non-substrate 0.608 CYP450 1A2 substrate Non-inhibitor 0.8365 CYP450 2C9 inhibitor Non-inhibitor 0.9402 CYP450 2D6 inhibitor Non-inhibitor 0.9442 CYP450 2C19 inhibitor Non-inhibitor 0.9145 CYP450 3A4 inhibitor Non-inhibitor 0.9725 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9391 Ames test Non AMES toxic 0.8275 Carcinogenicity Carcinogens 0.5 Biodegradation Ready biodegradable 0.6327 Rat acute toxicity 1.4233 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8709 hERG inhibition (predictor II) Non-inhibitor 0.7331
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52