ChemFOnt: Showing chemical card for Polysorbate 85 (CFc000336094)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:29:02 UTC

Chemfont ID

CFc000336094

Molecule Identification

Common Name

Polysorbate 85

Definition

Emulsifier, wetting agent, dispersant, stabiliser, solubiliser Polysorbates are a class of emulsifiers used in some pharmaceuticals and food preparation. They are often used in cosmetics to solubilize essential oils into water-based products. Polysorbates are oily liquids derived from PEG-ylated sorbitan (a derivative of sorbitol) esterified with fatty acids.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{2-[(2R,3R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy}ethyl dodecanoic acid	Generator
20, Polysorbate	MeSH
85, Tween	MeSH
Derivatives, sorbitan	MeSH
PSML	MeSH
Polysorbate 80	MeSH
Tween 81	MeSH
80, Tween	MeSH
81, Tween	MeSH
Monolaurate, polyoxyethylene sorbitan	MeSH
Tween 60	MeSH
Tween 85	MeSH
Tweens	MeSH
20, Tween	MeSH
60, Tween	MeSH
Polyoxyethylene sorbitan monolaurate	MeSH
Sorbitan derivatives	MeSH
Sorbitan monolaurate, polyoxyethylene	MeSH
80, Polysorbate	MeSH
Tween 20	MeSH
Tween 80	MeSH
Polysorbate 20	MeSH
Polysorbates	MeSH
Polysorbic acid 80	Generator
Polysorbic acid 80	Generator

Chemical Formula

C₂₆H₅₀O₁₀

Average Molecular Weight

522.676

Monoisotopic Molecular Weight

522.34039781

IUPAC Name

2-{2-[(2R,3R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy}ethyl dodecanoate

Traditional Name

2-{2-[(2R,3R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy}ethyl dodecanoate

CAS Registry Number

9005-70-3

SMILES

[H]C(COCCOC(=O)CCCCCCCCCCC)(OCCO)[C@@]1([H])OCC([H])(OCCO)[C@@]1([H])OCCO

InChI Identifier

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/t22?,23?,25-,26-/m1/s1

InChI Key

HMFKFHLTUCJZJO-HHVQYONYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0037182)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	2.75	ALOGPS
logP	2.39	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	14.64	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	133.14 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	134.25 m³·mol⁻¹	ChemAxon
Polarizability	60.16 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0303581

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016185

KNApSAcK ID

Not Available

Chemspider ID

28184610

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86289077

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Polysorbate 85 (CFc000336094)

MOL for CFc000336094 (Polysorbate 85)

3D MOL for CFc000336094 (Polysorbate 85)

3D SDF for CFc000336094 (Polysorbate 85)

3D-SDF for CFc000336094 (Polysorbate 85)

PDB for CFc000336094 (Polysorbate 85)

3D PDB for CFc000336094 (Polysorbate 85)

SMILES for CFc000336094 (Polysorbate 85)

INCHI for CFc000336094 (Polysorbate 85)

Structure for CFc000336094 (Polysorbate 85)

3D Structure for CFc000336094 (Polysorbate 85)