Identification
- Generic Name
- 1,2-Dimethoxyethane
- DrugBank Accession Number
- DB01749
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1,2-Dimethoxyethane (DB01749)
- Weight
- Average: 90.121
Monoisotopic: 90.068079564 - Chemical Formula
- C4H10O2
- Synonyms
- Not Available
- External IDs
- NSC-60542
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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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. View sample adverse effects data in our new Data Library!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
- 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
- diether (CHEBI:42263)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- GXS24JF5IW
- CAS number
- 110-71-4
- InChI Key
- XTHFKEDIFFGKHM-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3
- IUPAC Name
- 1,2-dimethoxyethane
- SMILES
- COCCOC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 8071
- PubChem Substance
- 46505078
- ChemSpider
- 13836589
- ChEBI
- 42263
- ChEMBL
- CHEMBL1232411
- ZINC
- ZINC000001690289
- PDBe Ligand
- DXE
- Wikipedia
- 1,2-Dimethoxyethane
- PDB Entries
- 1pjx / 2c2n / 3o4p / 4x33 / 5ih3 / 5is6 / 5is9 / 5isa / 5isc / 5ise … show 14 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
Property Value Source melting point (°C) -58 °C PhysProp boiling point (°C) 85 °C PhysProp water solubility 1E+006 mg/L (at 20 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992) logP -0.21 HANSCH,C ET AL. (1995) - Predicted Properties
Property Value Source Water Solubility 181.0 mg/mL ALOGPS logP 0.03 ALOGPS logP 0.078 Chemaxon logS 0.3 ALOGPS pKa (Strongest Basic) -3.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 18.46 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 24.06 m3·mol-1 Chemaxon Polarizability 10.3 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 + 0.9878 Blood Brain Barrier + 0.9864 Caco-2 permeable + 0.7296 P-glycoprotein substrate Non-substrate 0.6453 P-glycoprotein inhibitor I Non-inhibitor 0.8636 P-glycoprotein inhibitor II Non-inhibitor 0.8818 Renal organic cation transporter Non-inhibitor 0.7929 CYP450 2C9 substrate Non-substrate 0.8567 CYP450 2D6 substrate Non-substrate 0.8001 CYP450 3A4 substrate Non-substrate 0.6128 CYP450 1A2 substrate Non-inhibitor 0.838 CYP450 2C9 inhibitor Non-inhibitor 0.9524 CYP450 2D6 inhibitor Non-inhibitor 0.9634 CYP450 2C19 inhibitor Non-inhibitor 0.9174 CYP450 3A4 inhibitor Non-inhibitor 0.9916 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9724 Ames test AMES toxic 0.8028 Carcinogenicity Carcinogens 0.5272 Biodegradation Ready biodegradable 0.662 Rat acute toxicity 1.6419 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8781 hERG inhibition (predictor II) Non-inhibitor 0.9225
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 111.143385 predictedDarkChem Lite v0.1.0 [M-H]- 111.137085 predictedDarkChem Lite v0.1.0 [M-H]- 122.94329 predictedDeepCCS 1.0 (2019) [M+H]+ 111.749085 predictedDarkChem Lite v0.1.0 [M+H]+ 111.602685 predictedDarkChem Lite v0.1.0 [M+H]+ 124.86177 predictedDeepCCS 1.0 (2019) [M+Na]+ 111.465585 predictedDarkChem Lite v0.1.0 [M+Na]+ 111.415385 predictedDarkChem Lite v0.1.0 [M+Na]+ 133.15567 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51