DIETHYLENE GLYCOL MONOETHYL ETHER
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | DIETHYLENE GLYCOL MONOETHYL ETHER |
| CAS Reg.No.(or other ID) | 111-90-0 |
| Regnum |
175.105 176.180 178.1010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8146 |
| IUPAC Name | 2-(2-ethoxyethoxy)ethanol |
| InChI | InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3 |
| InChI Key | XXJWXESWEXIICW-UHFFFAOYSA-N |
| Canonical SMILES | CCOCCOCCO |
| Molecular Formula | C6H14O3 |
| Wikipedia | diethylene glycol monoethyl ether |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 134.175 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 47.6 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A C A A A A A C g g A I C A A A A B g A A A A A A A A A A A A A A A A A A A A A A A A A B E A A A A A A C A A A A A A A D A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 38.7 |
| Monoisotopic Mass | 134.094 |
| Exact Mass | 134.094 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8921 |
| Human Intestinal Absorption | HIA+ | 0.9886 |
| Caco-2 Permeability | Caco2+ | 0.5955 |
| P-glycoprotein Substrate | Substrate | 0.5580 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7073 |
| Non-inhibitor | 0.7683 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8480 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5000 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8039 |
| CYP450 2D6 Substrate | Non-substrate | 0.8435 |
| CYP450 3A4 Substrate | Non-substrate | 0.7026 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8835 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8974 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9460 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8886 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9204 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9531 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8600 |
| Non-inhibitor | 0.6483 | |
| AMES Toxicity | Non AMES toxic | 0.9573 |
| Carcinogens | Non-carcinogens | 0.6042 |
| Fish Toxicity | Low FHMT | 0.6303 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7105 |
| Honey Bee Toxicity | High HBT | 0.6665 |
| Biodegradation | Ready biodegradable | 0.6872 |
| Acute Oral Toxicity | III | 0.5101 |
| Carcinogenicity (Three-class) | Non-required | 0.7100 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2335 | LogS |
| Caco-2 Permeability | 0.8830 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4196 | LD50, mol/kg |
| Fish Toxicity | 4.2980 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4204 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| 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. |
From ClassyFire