Basic Info

Common Name2-Ethoxyethanol(F05635)
2D Structure
Description

2-Ethoxyethanol is a diluent in colour additive mixtures for marking food. 2-Ethoxyethanol, also known by the trademark Cellosolve or ethyl cellosolve, is a solvent used widely in commercial and industrial applications. It is a clear, colorless, nearly odorless liquid that is miscible with water, ethanol, diethyl ether, acetone, and ethyl acetate. As with other glycol ethers, 2-ethoxyethanol has the useful property of being able to dissolve chemically diverse compounds. It will dissolve oils, resins, grease, waxes, nitrocellulose, and lacquers. This is an ideal property as a multi-purpose cleaner and therefore 2-ethoxyethanol is used in products such as varnish removers and degreasing solutions. 2-Ethoxyethanol belongs to the family of Primary Alcohols. These are compounds comprising the primary alcohol functional group, with the general strucuture RCOH (R=alkyl, aryl).

FRCD IDF05635
CAS Number110-80-5
PubChem CID8076
FormulaC4H10O2
IUPAC Name

2-ethoxyethanol

InChI Key

ZNQVEEAIQZEUHB-UHFFFAOYSA-N

InChI

InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3

Canonical SMILES

CCOCCO

Isomeric SMILES

CCOCCO

Wikipedia2-Ethoxyethanol
Synonyms
        
            2-Ethoxyethanol
        
            Cellosolve
        
            110-80-5
        
            Oxitol
        
            Ethyl cellosolve
        
            Ethanol, 2-ethoxy-
        
            ETHYLENE GLYCOL MONOETHYL ETHER
        
            Ethyl glycol
        
            Emkanol
        
            Hydroxy ether
        
Classifies
                

                  
                    Pollutant
                  

                
        
Update DateNov 13, 2018 17:07

Chemical Taxonomy

KingdomOrganic compounds
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds
SubclassEthers
Intermediate Tree NodesNot available
Direct ParentDialkyl ethers
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsDialkyl ether - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic acyclic compound
DescriptionThis 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.

Properties

Property NameProperty Value
Molecular Weight90.122
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Complexity21.5
Monoisotopic Mass90.068
Exact Mass90.068
XLogP-0.3
Formal Charge0
Heavy Atom Count6
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9499
Human Intestinal AbsorptionHIA+0.9855
Caco-2 PermeabilityCaco2+0.6265
P-glycoprotein SubstrateSubstrate0.5389
P-glycoprotein InhibitorNon-inhibitor0.7498
Non-inhibitor0.8506
Renal Organic Cation TransporterNon-inhibitor0.8538
Distribution
Subcellular localizationLysosome0.6158
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7881
CYP450 2D6 SubstrateNon-substrate0.8393
CYP450 3A4 SubstrateNon-substrate0.6951
CYP450 1A2 InhibitorNon-inhibitor0.8263
CYP450 2C9 InhibitorNon-inhibitor0.9095
CYP450 2D6 InhibitorNon-inhibitor0.9469
CYP450 2C19 InhibitorNon-inhibitor0.8938
CYP450 3A4 InhibitorNon-inhibitor0.9471
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9398
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8591
Non-inhibitor0.6663
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.5367
Fish ToxicityLow FHMT0.8547
Tetrahymena Pyriformis ToxicityLow TPT0.9941
Honey Bee ToxicityHigh HBT0.6620
BiodegradationReady biodegradable0.7562
Acute Oral ToxicityIII0.8046
Carcinogenicity (Three-class)Non-required0.6310

Model Value Unit
Absorption
Aqueous solubility-0.0652LogS
Caco-2 Permeability1.1482LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.5955LD50, mol/kg
Fish Toxicity4.4968pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.7797pIGC50, ug/L

References

TitleJournalDatePubmed ID
Flow cytometric assessment of ethylene glycol monoethyl ether on spermatogenesis in rats.J Vet Med Sci2003 Feb12655115
Developmental effects after inhalation exposure of gravid rabbits and rats to ethylene glycol monoethyl ether.Environ Health Perspect1984 Aug6499796

Targets

General Function:
Zinc ion binding
Gene Name:
ADH1C
Uniprot ID:
P00326
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. [17139284 ]