Polyoxyethylene (40) stearate
Relevant Data
Food Additives Approved by WHO:
General Information
| Chemical name | Polyoxyethylene (40) stearate |
| E No. | E 431 |
| INS. | 431 |
| CAS number | 9004-99-3 (POLYOXYETHYLENE STEARATE) |
| Group | No |
From webgate.ec.europa.eu
Authorisation of the use of this additive in Food Additives
The additive is authorised to be used in the following category(ies):
| category(ies) | Individual restriction(s)/exception(s) | footnote |
|---|---|---|
|
|
|
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 24762 |
| IUPAC Name | 2-hydroxyethyl octadecanoate |
| InChI | InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h21H,2-19H2,1H3 |
| InChI Key | RFVNOJDQRGSOEL-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCCCCCCCC(=O)OCCO |
| Molecular Formula | C20H40O3 |
| Wikipedia | glycol stearate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 328.537 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 19 |
| Complexity | 241.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 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 C A C g g A I C C A A A B g A I A A C Q C A A A A A A A A A A A A A E A A A A B E B I A A A A C A A A E A A A D A A G I y K C 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 | 46.5 |
| Monoisotopic Mass | 328.298 |
| Exact Mass | 328.298 |
| XLogP3 | None |
| XLogP3-AA | 7.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| 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+ | 0.8955 |
| Human Intestinal Absorption | HIA+ | 0.9866 |
| Caco-2 Permeability | Caco2+ | 0.6362 |
| P-glycoprotein Substrate | Non-substrate | 0.5518 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8136 |
| Non-inhibitor | 0.8215 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8960 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6524 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8301 |
| CYP450 2D6 Substrate | Non-substrate | 0.8684 |
| CYP450 3A4 Substrate | Non-substrate | 0.7373 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7749 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9162 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9416 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9106 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9325 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9622 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9647 |
| Non-inhibitor | 0.7254 | |
| AMES Toxicity | Non AMES toxic | 0.9684 |
| Carcinogens | Non-carcinogens | 0.6227 |
| Fish Toxicity | High FHMT | 0.8371 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9531 |
| Honey Bee Toxicity | High HBT | 0.6479 |
| Biodegradation | Ready biodegradable | 0.8923 |
| Acute Oral Toxicity | III | 0.8496 |
| Carcinogenicity (Three-class) | Non-required | 0.7123 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5375 | LogS |
| Caco-2 Permeability | 0.8185 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7755 | LD50, mol/kg |
| Fish Toxicity | 2.6737 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9866 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire