POLYSORBATE 20
Relevant Data
Food Additives Approved by WHO:
Food Additives Approved by European Union:
General Information
| Mainterm | POLYSORBATE 20 |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 9005-64-5 |
| Regnum |
175.105 178.3400 172.515 173.310 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 443314 |
| IUPAC Name | 2-[2-[3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl dodecanoate |
| InChI | InChI=1S/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3 |
| InChI Key | HMFKFHLTUCJZJO-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCC(=O)OCCOCC(C1C(C(CO1)OCCO)OCCO)OCCO |
| Molecular Formula | |
| Wikipedia | Polysorbate 20 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 522.676 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 26 |
| Complexity | 507.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 P A A A A A A A A A A A A A A A A A A A A S 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 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 F A A A D A A H I 6 K y 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 | 133.0 |
| Monoisotopic Mass | 522.34 |
| Exact Mass | 522.34 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 36 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 4 |
| 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+ | 0.8465 |
| Human Intestinal Absorption | HIA+ | 0.9812 |
| Caco-2 Permeability | Caco2- | 0.5159 |
| P-glycoprotein Substrate | Substrate | 0.6791 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5522 |
| Non-inhibitor | 0.5818 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8190 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6203 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8412 |
| CYP450 2D6 Substrate | Non-substrate | 0.8053 |
| CYP450 3A4 Substrate | Non-substrate | 0.5756 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8279 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8993 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9259 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8062 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7738 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9618 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8900 |
| Non-inhibitor | 0.6706 | |
| AMES Toxicity | Non AMES toxic | 0.9273 |
| Carcinogens | Non-carcinogens | 0.9077 |
| Fish Toxicity | High FHMT | 0.7265 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9008 |
| Honey Bee Toxicity | High HBT | 0.6350 |
| Biodegradation | Ready biodegradable | 0.8715 |
| Acute Oral Toxicity | III | 0.6749 |
| Carcinogenicity (Three-class) | Non-required | 0.6941 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4240 | LogS |
| Caco-2 Permeability | 0.4943 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5482 | LD50, mol/kg |
| Fish Toxicity | 2.4185 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4675 | 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 heteromonocyclic compounds |
| Substituents | Fatty acid ester - Tetrahydrofuran - Carboxylic acid ester - Carboxylic acid derivative - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Oxacycle - Organic oxide - Carbonyl group - Alcohol - Organooxygen compound - Primary alcohol - Hydrocarbon derivative - Organic oxygen compound - Aliphatic heteromonocyclic 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