2-Ethoxyethanol
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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 |