2-Ethoxyethanol
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
Common Name | 2-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 ID | F05635 |
CAS Number | 110-80-5 |
PubChem CID | 8076 |
Formula | C4H10O2 |
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 |
Wikipedia | 2-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 Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
Kingdom | Organic compounds |
Superclass | Organic oxygen compounds |
Class | Organooxygen compounds |
Subclass | Ethers |
Intermediate Tree Nodes | Not available |
Direct Parent | Dialkyl ethers |
Alternative Parents | |
Molecular Framework | Aliphatic acyclic compounds |
Substituents | Dialkyl ether - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic acyclic compound |
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. |
Properties
Property Name | Property Value |
---|---|
Molecular Weight | 90.122 |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 3 |
Complexity | 21.5 |
Monoisotopic Mass | 90.068 |
Exact Mass | 90.068 |
XLogP | -0.3 |
Formal Charge | 0 |
Heavy Atom Count | 6 |
Defined Atom Stereocenter Count | 0 |
Undefined Atom Stereocenter Count | 0 |
Defined Bond Stereocenter Count | 0 |
Undefined Bond Stereocenter Count | 0 |
Isotope Atom Count | 0 |
Covalently-Bonded Unit Count | 1 |
ADMET
Model | Result | Probability |
---|---|---|
Absorption | ||
Blood-Brain Barrier | BBB+ | 0.9499 |
Human Intestinal Absorption | HIA+ | 0.9855 |
Caco-2 Permeability | Caco2+ | 0.6265 |
P-glycoprotein Substrate | Substrate | 0.5389 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.7498 |
Non-inhibitor | 0.8506 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.8538 |
Distribution | ||
Subcellular localization | Lysosome | 0.6158 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.7881 |
CYP450 2D6 Substrate | Non-substrate | 0.8393 |
CYP450 3A4 Substrate | Non-substrate | 0.6951 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.8263 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.9095 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.9469 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.8938 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.9471 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9398 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8591 |
Non-inhibitor | 0.6663 | |
AMES Toxicity | Non AMES toxic | 0.9132 |
Carcinogens | Non-carcinogens | 0.5367 |
Fish Toxicity | Low FHMT | 0.8547 |
Tetrahymena Pyriformis Toxicity | Low TPT | 0.9941 |
Honey Bee Toxicity | High HBT | 0.6620 |
Biodegradation | Ready biodegradable | 0.7562 |
Acute Oral Toxicity | III | 0.8046 |
Carcinogenicity (Three-class) | Non-required | 0.6310 |
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -0.0652 | LogS |
Caco-2 Permeability | 1.1482 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 1.5955 | LD50, mol/kg |
Fish Toxicity | 4.4968 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | -1.7797 | pIGC50, ug/L |
References
Title | Journal | Date | Pubmed ID |
---|---|---|---|
Flow cytometric assessment of ethylene glycol monoethyl ether on spermatogenesis in rats. | J Vet Med Sci | 2003 Feb | 12655115 |
Developmental effects after inhalation exposure of gravid rabbits and rats to ethylene glycol monoethyl ether. | Environ Health Perspect | 1984 Aug | 6499796 |