1,2-Dimethoxyethane

Identification

Name
1,2-Dimethoxyethane
Accession Number
DB01749  (EXPT01306)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-60542
Categories
UNII
GXS24JF5IW
CAS number
110-71-4
Weight
Average: 90.121
Monoisotopic: 90.068079564
Chemical Formula
C4H10O2
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
8071
PubChem Substance
46505078
ChemSpider
13836589
ChEBI
42263
ChEMBL
CHEMBL1232411
HET
DXE
Wikipedia
1,2-Dimethoxyethane
PDB Entries
1pjx / 2c2n / 3o4p / 4x33 / 5ih3 / 5is6 / 5is9 / 5isa / 5isc / 5ise
show 14 more

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)-58 °CPhysProp
boiling point (°C)85 °CPhysProp
water solubility1E+006 mg/L (at 20 °C)YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP-0.21HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
Water Solubility181.0 mg/mLALOGPS
logP0.03ALOGPS
logP0.078ChemAxon
logS0.3ALOGPS
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity24.06 m3·mol-1ChemAxon
Polarizability10.3 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9878
Blood Brain Barrier+0.9864
Caco-2 permeable+0.7296
P-glycoprotein substrateNon-substrate0.6453
P-glycoprotein inhibitor INon-inhibitor0.8636
P-glycoprotein inhibitor IINon-inhibitor0.8818
Renal organic cation transporterNon-inhibitor0.7929
CYP450 2C9 substrateNon-substrate0.8567
CYP450 2D6 substrateNon-substrate0.8001
CYP450 3A4 substrateNon-substrate0.6128
CYP450 1A2 substrateNon-inhibitor0.838
CYP450 2C9 inhibitorNon-inhibitor0.9524
CYP450 2D6 inhibitorNon-inhibitor0.9634
CYP450 2C19 inhibitorNon-inhibitor0.9174
CYP450 3A4 inhibitorNon-inhibitor0.9916
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9724
Ames testAMES toxic0.8028
CarcinogenicityCarcinogens 0.5272
BiodegradationReady biodegradable0.662
Rat acute toxicity1.6419 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8781
hERG inhibition (predictor II)Non-inhibitor0.9225
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-MSsplash10-0002-9000000000-fb23817a9a7dde12c251
GC-MS Spectrum - EI-BGC-MSsplash10-0002-9000000000-256f9da6e8dd5f90a080
GC-MS Spectrum - EI-BGC-MSsplash10-0002-9000000000-9d89e291c41e163a9482
GC-MS Spectrum - EI-BGC-MSsplash10-0002-9000000000-e7b250fec25ad146c602
GC-MS Spectrum - CI-BGC-MSsplash10-0006-9000000000-7993f9728d5a32151139
GC-MS Spectrum - EI-BGC-MSsplash10-0002-9000000000-9c300010e3c16fa1cacd
GC-MS Spectrum - EI-BGC-MSsplash10-0002-9000000000-036857e2ba9f5826263b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Dialkyl ether / Hydrocarbon derivative / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
diether (CHEBI:42263)

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:06