2-Ethoxyethanol

Identification

Name
2-Ethoxyethanol
Accession Number
DB02249  (EXPT01374)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-8837
Categories
UNII
IDK7C2HS09
CAS number
110-80-5
Weight
Average: 90.121
Monoisotopic: 90.068079564
Chemical Formula
C4H10O2
InChI Key
ZNQVEEAIQZEUHB-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3
IUPAC Name
2-ethoxyethan-1-ol
SMILES
CCOCCO

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAlcohol dehydrogenase 1CNot AvailableHuman
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
Human Metabolome Database
HMDB0031213
KEGG Compound
C14687
PubChem Compound
8076
PubChem Substance
46508195
ChemSpider
13836591
ChEBI
46788
ChEMBL
CHEMBL119596
HET
ETX
Wikipedia
2-Ethoxyethanol
PDB Entries
1r37 / 2d1g / 2fd6 / 2gno / 2hx5 / 2r7h / 2vzy / 2wnz / 2y2v / 3bby
show 19 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)-70 °CPhysProp
boiling point (°C)135 °CPhysProp
water solubility1E+006 mg/LDOW CHEMICAL COMPANY (1981)
logP-0.32HANSCH,C ET AL. (1995)
pKa14.8RIDDICK,JA ET AL. (1986)
Predicted Properties
PropertyValueSource
Water Solubility585.0 mg/mLALOGPS
logP-0.28ALOGPS
logP-0.21ChemAxon
logS0.81ALOGPS
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 Count3ChemAxon
Refractivity24.05 m3·mol-1ChemAxon
Polarizability10.27 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9855
Blood Brain Barrier+0.9499
Caco-2 permeable+0.6265
P-glycoprotein substrateSubstrate0.5389
P-glycoprotein inhibitor INon-inhibitor0.7498
P-glycoprotein inhibitor IINon-inhibitor0.8506
Renal organic cation transporterNon-inhibitor0.8538
CYP450 2C9 substrateNon-substrate0.7881
CYP450 2D6 substrateNon-substrate0.8393
CYP450 3A4 substrateNon-substrate0.6951
CYP450 1A2 substrateNon-inhibitor0.8263
CYP450 2C9 inhibitorNon-inhibitor0.9095
CYP450 2D6 inhibitorNon-inhibitor0.9469
CYP450 2C19 inhibitorNon-inhibitor0.8938
CYP450 3A4 inhibitorNon-inhibitor0.9471
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9398
Ames testNon AMES toxic0.9132
CarcinogenicityNon-carcinogens0.5367
BiodegradationReady biodegradable0.7562
Rat acute toxicity1.5955 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8591
hERG inhibition (predictor II)Non-inhibitor0.6663
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
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-053r-9000000000-5dc066ff709d1b4ac65f
GC-MS Spectrum - EI-BGC-MSsplash10-001i-9000000000-47b8fcaa1e4d030a151e
GC-MS Spectrum - CI-BGC-MSsplash10-0006-9000000000-c8c2d9fbc9c8dd7db345
GC-MS Spectrum - EI-BGC-MSsplash10-053r-9000000000-e5c5aa3dd9523944247f
GC-MS Spectrum - EI-BGC-MSsplash10-001i-9000000000-7964f37f6fd567c3ec16
Mass Spectrum (Electron Ionization)MSsplash10-0a7i-9000000000-6f87cf327808624e8902
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
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

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
primary alcohol, hydroxyether (CHEBI:46788)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Not Available
Gene Name
ADH1C
Uniprot ID
P00326
Uniprot Name
Alcohol dehydrogenase 1C
Molecular Weight
39867.27 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on October 01, 2018 13:16