Glycerol ethoxylate
General Information
| Mainterm | Glycerol ethoxylate |
| CAS Reg.No.(or other ID) | 31694-55-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 88802 |
| IUPAC Name | 2-[2,3-bis(2-hydroxyethoxy)propoxy]ethanol |
| InChI | InChI=1S/C9H20O6/c10-1-4-13-7-9(15-6-3-12)8-14-5-2-11/h9-12H,1-8H2 |
| InChI Key | UCYLROVJSUACAD-UHFFFAOYSA-N |
| Canonical SMILES | C(COCC(COCCO)OCCO)O |
| Molecular Formula | C9H20O6 |
| Wikipedia | glycereth-3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 224.253 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 11 |
| Complexity | 111.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w O 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 C B S 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 B 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 | 88.4 |
| Monoisotopic Mass | 224.126 |
| Exact Mass | 224.126 |
| XLogP3 | None |
| XLogP3-AA | -2.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.7993 |
| Human Intestinal Absorption | HIA+ | 0.8652 |
| Caco-2 Permeability | Caco2- | 0.6467 |
| P-glycoprotein Substrate | Non-substrate | 0.5457 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8029 |
| Inhibitor | 0.6074 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8235 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7410 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8757 |
| CYP450 2D6 Substrate | Non-substrate | 0.8695 |
| CYP450 3A4 Substrate | Non-substrate | 0.7111 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9086 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9056 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9520 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8662 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9290 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9340 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8045 |
| Non-inhibitor | 0.8129 | |
| AMES Toxicity | Non AMES toxic | 0.6353 |
| Carcinogens | Non-carcinogens | 0.7319 |
| Fish Toxicity | Low FHMT | 0.8573 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9165 |
| Honey Bee Toxicity | High HBT | 0.6844 |
| Biodegradation | Ready biodegradable | 0.7047 |
| Acute Oral Toxicity | IV | 0.7018 |
| Carcinogenicity (Three-class) | Non-required | 0.6999 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.0723 | LogS |
| Caco-2 Permeability | 0.4226 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 0.9725 | LD50, mol/kg |
| Fish Toxicity | 4.3255 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0258 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Glycerolipids |
| Subclass | Triradylcglycerols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Trialkylglycerols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Trialkylglycerol - Glycerol ether - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as trialkylglycerols. These are triradylglycerols that carry three chains attached to the glycerol moiety through ether linkages. |
From ClassyFire