NAV

2-Methoxyethanol

Identification

Generic Name
2-Methoxyethanol
DrugBank Accession Number
DB02806
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 76.0944
Monoisotopic: 76.0524295
Chemical Formula
C3H8O2
Synonyms
Not Available
External IDs
  • NSC-1258
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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.
DrugInteraction
Integrate drug-drug
interactions in your software
AbataceptThe risk or severity of adverse effects can be increased when Abatacept is combined with 2-Methoxyethanol.
AdalimumabThe risk or severity of adverse effects can be increased when Adalimumab is combined with 2-Methoxyethanol.
Adenovirus type 7 vaccine liveThe risk or severity of infection can be increased when Adenovirus type 7 vaccine live is combined with 2-Methoxyethanol.
AldesleukinThe risk or severity of adverse effects can be increased when Aldesleukin is combined with 2-Methoxyethanol.
AlefaceptThe risk or severity of adverse effects can be increased when Alefacept is combined with 2-Methoxyethanol.
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
Primary alcohols / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic acyclic compound / Dialkyl ether / Hydrocarbon derivative / Primary alcohol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
hydroxyether (CHEBI:46790) / a small molecule (2-METHOXYETHANOL)
Affected organisms
Not Available

Chemical Identifiers

UNII
EK1L6XWI56
CAS number
109-86-4
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

References

General References
Not Available
PubChem Compound
8019
PubChem Substance
46505885
ChemSpider
7728
ChEBI
46790
ChEMBL
CHEMBL444144
ZINC
ZINC000001591817
PDBe Ligand
MXE
Wikipedia
2-Methoxyethanol
PDB Entries
1pjx / 2cb8 / 3hbd / 3hbe / 3iwf / 3o4p / 3tew / 3tez / 4zog / 5e63 …
show 14 more

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

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/MSsplash10-002b-9000000000-ebff4434a2df6e14a40f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-aff0ca6e531e88165888
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-9000000000-dedf5635b22f9a7b59fc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052b-9000000000-80be59110699bd8201eb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-4f5ef7ad9ae8efe3ad6f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-fe70edccc886e0206e7d
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-104.1377753
predicted
DarkChem Lite v0.1.0
[M-H]-104.2014753
predicted
DarkChem Lite v0.1.0
[M-H]-124.33159
predicted
DeepCCS 1.0 (2019)
[M+H]+104.7031753
predicted
DarkChem Lite v0.1.0
[M+H]+104.6804753
predicted
DarkChem Lite v0.1.0
[M+H]+126.67614
predicted
DeepCCS 1.0 (2019)
[M+Na]+104.2010753
predicted
DarkChem Lite v0.1.0
[M+Na]+104.3125753
predicted
DarkChem Lite v0.1.0
[M+Na]+134.89355
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52