DIETHYLENE GLYCOL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | DIETHYLENE GLYCOL |
| CAS Reg.No.(or other ID) | 111-46-6 |
| Regnum |
175.105 177.2800 175.300 175.320 176.180 176.210 177.1390 177.2420 172.820 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8117 |
| IUPAC Name | 2-(2-hydroxyethoxy)ethanol |
| InChI | InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 |
| InChI Key | MTHSVFCYNBDYFN-UHFFFAOYSA-N |
| Canonical SMILES | C(COCCO)O |
| Molecular Formula | C4H10O3 |
| Wikipedia | diethylene glycol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 106.121 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 26.1 |
| 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 A 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 | 49.7 |
| Monoisotopic Mass | 106.063 |
| Exact Mass | 106.063 |
| XLogP3 | None |
| XLogP3-AA | -1.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.7448 |
| Human Intestinal Absorption | HIA+ | 0.9321 |
| Caco-2 Permeability | Caco2- | 0.5564 |
| P-glycoprotein Substrate | Non-substrate | 0.5679 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8322 |
| Non-inhibitor | 0.5126 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8469 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6803 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8529 |
| CYP450 2D6 Substrate | Non-substrate | 0.8678 |
| CYP450 3A4 Substrate | Non-substrate | 0.7688 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9352 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9151 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9707 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9027 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9565 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9523 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8433 |
| Non-inhibitor | 0.8047 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.6875 |
| Fish Toxicity | Low FHMT | 0.7995 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9104 |
| Honey Bee Toxicity | High HBT | 0.6557 |
| Biodegradation | Ready biodegradable | 0.5000 |
| Acute Oral Toxicity | IV | 0.6431 |
| Carcinogenicity (Three-class) | Non-required | 0.6382 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.1457 | LogS |
| Caco-2 Permeability | 0.7497 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 0.9583 | LD50, mol/kg |
| Fish Toxicity | 4.7512 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0096 | 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