2-Methoxyethanol

Identification

Name
2-Methoxyethanol
Accession Number
DB02806  (EXPT02260)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-1258
Categories
UNII
EK1L6XWI56
CAS number
109-86-4
Weight
Average: 76.0944
Monoisotopic: 76.0524295
Chemical Formula
C3H8O2
InChI Key
XNWFRZJHXBZDAG-UHFFFAOYSA-N
InChI
InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3
IUPAC Name
2-methoxyethan-1-ol
SMILES
COCCO

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
DrugInteraction
AdalimumabThe risk or severity of adverse effects can be increased when Adalimumab is combined with 2-Methoxyethanol.
AlclometasoneThe risk or severity of adverse effects can be increased when 2-Methoxyethanol is combined with Alclometasone.
AldesleukinThe risk or severity of adverse effects can be increased when 2-Methoxyethanol is combined with Aldesleukin.
AlemtuzumabThe risk or severity of adverse effects can be increased when Alemtuzumab is combined with 2-Methoxyethanol.
AmcinonideThe risk or severity of adverse effects can be increased when 2-Methoxyethanol is combined with Amcinonide.
AmsacrineThe risk or severity of adverse effects can be increased when Amsacrine is combined with 2-Methoxyethanol.
AnakinraThe risk or severity of adverse effects can be increased when Anakinra is combined with 2-Methoxyethanol.
Anthrax immune globulin humanThe risk or severity of adverse effects can be increased when 2-Methoxyethanol is combined with Anthrax immune globulin human.
Antithymocyte immunoglobulin (rabbit)The risk or severity of adverse effects can be increased when Antithymocyte immunoglobulin (rabbit) is combined with 2-Methoxyethanol.
Bacillus calmette-guerin substrain connaught live antigenThe risk or severity of adverse effects can be increased when 2-Methoxyethanol is combined with Bacillus calmette-guerin substrain connaught live antigen.
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
8019
PubChem Substance
46505885
ChemSpider
7728
ChEBI
46790
ChEMBL
CHEMBL444144
HET
MXE
Wikipedia
2-Methoxyethanol
PDB Entries
1pjx / 2cb8 / 3hbd / 3hbe / 3iwf / 3o4p / 3tew / 3tez / 4zog / 5e63
show 2 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)-85.1 °CPhysProp
boiling point (°C)124.1 °CPhysProp
water solubility1E+006 mg/L (at 25 °C)DOW CHEMICAL COMPANY (1981)
logP-0.77HANSCH,C ET AL. (1995)
pKa14.8 (at 25 °C)SERJEANT,EP & DEMPSEY,B (1979)
Predicted Properties
PropertyValueSource
Water Solubility812.0 mg/mLALOGPS
logP-0.78ALOGPS
logP-0.57ChemAxon
logS1.03ALOGPS
pKa (Strongest Acidic)15.12ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity19.3 m3·mol-1ChemAxon
Polarizability8.22 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9834
Blood Brain Barrier+0.9664
Caco-2 permeable+0.6774
P-glycoprotein substrateNon-substrate0.5863
P-glycoprotein inhibitor INon-inhibitor0.7864
P-glycoprotein inhibitor IINon-inhibitor0.8102
Renal organic cation transporterNon-inhibitor0.8371
CYP450 2C9 substrateNon-substrate0.7928
CYP450 2D6 substrateNon-substrate0.8185
CYP450 3A4 substrateNon-substrate0.7076
CYP450 1A2 substrateNon-inhibitor0.8685
CYP450 2C9 inhibitorNon-inhibitor0.9527
CYP450 2D6 inhibitorNon-inhibitor0.9676
CYP450 2C19 inhibitorNon-inhibitor0.9149
CYP450 3A4 inhibitorNon-inhibitor0.9877
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9894
Ames testNon AMES toxic0.9132
CarcinogenicityNon-carcinogens0.6178
BiodegradationReady biodegradable0.8722
Rat acute toxicity1.5125 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8724
hERG inhibition (predictor II)Non-inhibitor0.8871
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-MSsplash10-0002-9000000000-495c5616b4ef88db7696
GC-MS Spectrum - EI-BGC-MSsplash10-0002-9000000000-035b00a76e821ab09259
GC-MS Spectrum - EI-BGC-MSsplash10-0002-9000000000-ff9aecff13c337356d4e
GC-MS Spectrum - CI-BGC-MSsplash10-004i-9000000000-978bfd3de8a59f346a55
GC-MS Spectrum - EI-BGC-MSsplash10-0002-9000000000-c4b6a2c21c020db017bf
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
Primary alcohols / Hydrocarbon derivatives
Substituents
Dialkyl ether / Hydrocarbon derivative / Primary alcohol / Alcohol / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
hydroxyether (CHEBI:46790) / a small molecule (2-METHOXYETHANOL)

Drug created on June 13, 2005 07:24 / Updated on August 02, 2018 04:57