1,2,3-Tris([1'-ethoxy]-ethoxy)propane
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 1,2,3-Tris([1'-ethoxy]-ethoxy)propane |
| CAS number | 67715-82-6 |
| COE number | 11930 |
| JECFA number | 913 |
| Flavouring type | substances |
| FL No. | 06.040 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5362567 |
| IUPAC Name | 1,2,3-tris(1-ethoxyethoxy)propane |
| InChI | InChI=1S/C15H32O6/c1-7-16-12(4)19-10-15(21-14(6)18-9-3)11-20-13(5)17-8-2/h12-15H,7-11H2,1-6H3 |
| InChI Key | NSVOKCWMHBVBIU-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(C)OCC(COC(C)OCC)OC(C)OCC |
| Molecular Formula | C15H32O6 |
| Wikipedia | 1,2,3-tris((1-ethoxy)ethoxy)propane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 308.415 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 14 |
| Complexity | 210.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f 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 A A A A C B S w g A M C C A A A B 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 R A A A A A A A i A A A B A A A 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 A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 55.4 |
| Monoisotopic Mass | 308.22 |
| Exact Mass | 308.22 |
| XLogP3 | None |
| XLogP3-AA | 2.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| 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+ | 0.9417 |
| Human Intestinal Absorption | HIA+ | 0.9601 |
| Caco-2 Permeability | Caco2+ | 0.5406 |
| P-glycoprotein Substrate | Non-substrate | 0.7210 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6645 |
| Non-inhibitor | 0.8056 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8788 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6805 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9016 |
| CYP450 2D6 Substrate | Non-substrate | 0.8727 |
| CYP450 3A4 Substrate | Non-substrate | 0.6043 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8826 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8942 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9416 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8751 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9383 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7734 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9674 |
| Non-inhibitor | 0.9141 | |
| AMES Toxicity | AMES toxic | 0.7263 |
| Carcinogens | Carcinogens | 0.6515 |
| Fish Toxicity | Low FHMT | 0.5790 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5180 |
| Honey Bee Toxicity | High HBT | 0.8192 |
| Biodegradation | Ready biodegradable | 0.6117 |
| Acute Oral Toxicity | III | 0.8031 |
| Carcinogenicity (Three-class) | Non-required | 0.6572 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2440 | LogS |
| Caco-2 Permeability | 0.5005 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8234 | LD50, mol/kg |
| Fish Toxicity | 2.1023 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8128 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Glycerolipids |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Glycerolipids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Glycerolipid - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as glycerolipids. These are lipids formed by joining fatty acids to glycerol by ester bonds. |
From ClassyFire