POLYSORBATE 80 (CED0002927)

Record Information
Version1.0
Creation Date2016-05-19 02:23:10 UTC
Update Date2026-08-22 11:04:25 UTC
SynCED IDCED0002927
Secondary Accession Numbers
  • CHEM007247
Identification
Common NamePOLYSORBATE 80
ClassSmall Molecule
Description
POLYSORBATE 80 belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. With an average molecular weight of 604.82 g/mol, POLYSORBATE 80 is a heavy molecule. It is characterized by the chemical formula C32H60O10 and is classified within the superclass of lipids and lipid-like molecules. This compound serves a wide variety of industrial roles and uses. It is utilized as an emulsifier, surfactant, and cleaning agent, as well as a wetting agent for non-aqueous environments. In industrial applications, it functions as a solvent, dispersing agent, and lubricating agent. Additionally, POLYSORBATE 80 is employed as an anti-static agent, surface modifier, and thickening agent. It also finds use as a pharmaceutical, a dye, and as a flavouring and nutrient. Furthermore, it is used as an industrial fragrance.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
Polysorbic acid 80 (glycol)Generator
2-{2-[3,5-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy}ethyl (9E)-octadec-9-enoic acidGenerator
Chemical FormulaC32H60O10
Average Molecular Mass604.822 g/mol
Monoisotopic Mass604.419 g/mol
CAS Registry Number9005-65-6
IUPAC Name2-{2-[3,5-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy}ethyl (9E)-octadec-9-enoate
Traditional Namepolysorbate 80
SMILES[H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(=O)OCCOCC(OCCO)C1OC(CC1OCCO)OCCO
InChI IdentifierInChI=1S/C32H60O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(36)40-25-24-37-27-29(39-22-19-34)32-28(38-21-18-33)26-31(42-32)41-23-20-35/h9-10,28-29,31-35H,2-8,11-27H2,1H3/b10-9+
InChI KeyRGPBUVUVZKQNHD-MDZDMXLPSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Monosaccharide
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Acetal
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic Effects
  • yellow colour ?
  • cloudy colour ?
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0024 g/LALOGPS
logP4.76ALOGPS
logP5.23ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)14.64ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area133.14 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity162.5 m³·mol⁻¹ChemAxon
Polarizability72.64 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0avl-0095185000-b3a435287d0a4e890f99Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-030c-1093140000-05d7c88389fd96fd9f54Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-067j-2192250000-085b4dacd4f4d88ee882Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0gx9-0391042000-fc2bb1d21dc0b359ea13Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03ec-2092260000-81beb476053230514c97Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03ec-9241100000-11709d2d18cc727ffa4aNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
4049.0 Log mg/kg [2300:7200]RatLD50oralpredictedNot AvailableNot Available
0.5 % MouseNOELinjectionexperimentalNot AvailableECOTOX - EPA ORD
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
nervous system disorderHas Therapeutic Effect OnNot AvailableNot AvailablePMC7407889
brain neoplasmHas Therapeutic Effect OnNot AvailableNot AvailablePMC7407889
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000115Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.Drinking water & water supplyPMC10250527
CEDs000116Tap water?Tap water can be a potential source of synthetic chemical contamination due to various industrial processes and agricultural runoff.Drinking water & water supplyPMC8879614
CEDs000233Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.Personal care & cosmeticsPubChem
CEDs000490Personal care & cosmeticsNot Available
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentPubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsPubChem
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingPubChem
CEDs000581Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.Industrial manufacturing & chemical processingPubChem
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementPubChem
CEDs000603Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.Agriculture & land managementPubChem
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementPubChem
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementPubChem
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsPubChem
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsPubChem
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000650Purses Luggage Hand Bags?Purses, luggage, and handbags are often manufactured using synthetic materials such as polyvinyl chloride (PVC), polyurethane, and various types of nylon.Textiles, leather & furnishingsPubChem
CEDs000678Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.Agriculture & land managementPubChem
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000729Stamps?Stamps, particularly those produced using synthetic inks and adhesives, can contribute to chemical contamination when disposed of improperly.Paper, pulp & fiber productsPubChem
CEDs000730Contact Lens Cases?Contact lens cases are small containers designed to store contact lenses in a sterile environment, typically made from various synthetic materials including plastics such as polypropylene or polycarbonate.Healthcare, pharmaceuticals & veterinary productsPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
CEDs000743Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.Wastewater, sanitation & biosolidsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
CEDs00745Corn OilAgriculture & land managementPMC12723533
CEDs01144FoodFood, food processing & cookwarePMC10800739
CEDs01157FoodsFood, food processing & cookwarePMC7917263
CEDs01159Wheat StrawFood, food processing & cookwarePMC12676333
CEDs01183WheatFood, food processing & cookwarePMC12676333
CEDs01202Olive OilFood, food processing & cookwarePMC6201998 , PMC6956281
CEDs01220Processed FoodsFood, food processing & cookwarePMC5243131
CEDs01405Edible FilmsFood, food processing & cookwarePMC13369675
CEDs01804Glass BottlePackagingPMC7008180
CEDs01929BioplasticIndustrial manufacturing & chemical processingPMC12028573
CEDs01966OleoresinIndustrial manufacturing & chemical processingPMC6017510
CEDs02070WastesWaste management, landfill & incinerationPMC12736320
CEDs02255WaterAquatic systems & sedimentsPMC4320240 , PMC9230851
CEDs03161Oily WastewaterWastewater, sanitation & biosolidsPMC11597927
CEDs03191Detergent SolutionHousehold cleaning & consumer productsPMC7016028 , PMC7016028
Pathways
1 pathwayPathway Source: PathBank
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Endoglucanase structureClick to view 3D structureEndoglucanaseP19424Bacillus sp. (strain KSM-635)KnownNot Available
Click to view 3D structureLysophosphatidic acid receptor 4Q8BLG2Mus musculusPredicted (SEA)
Prediction Confidence Score
0.366
Applicability Domain
0.366
Statistical Significance
3.60e-04
Supporting Reference Compounds
1
E-value
2.80257
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)
Prediction Confidence Score
0.351
Applicability Domain
0.38
Statistical Significance
5.90e-04
Supporting Reference Compounds
21
E-value
4.5931
Putative P2Y purinoceptor 10 structureClick to view 3D structurePutative P2Y purinoceptor 10O00398HumansPredicted (SEA)
Prediction Confidence Score
0.328
Applicability Domain
0.364
Statistical Significance
5.00e-04
Supporting Reference Compounds
10
E-value
3.89246
Lysophosphatidic acid receptor 1 structureClick to view 3D structureLysophosphatidic acid receptor 1Q92633HumansPredicted (SEA)
Prediction Confidence Score
0.323
Applicability Domain
0.366
Statistical Significance
9.60e-04
Supporting Reference Compounds
31
E-value
7.47353
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)
Prediction Confidence Score
0.322
Applicability Domain
0.366
Statistical Significance
7.90e-04
Supporting Reference Compounds
30
E-value
6.15009
Platelet glycoprotein 4 structureClick to view 3D structurePlatelet glycoprotein 4P16671HumansPredicted (SEA)
Prediction Confidence Score
0.321
Applicability Domain
0.321
Statistical Significance
2.60e-04
Supporting Reference Compounds
1
E-value
2.02408
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.319
Applicability Domain
0.357
Statistical Significance
0.0057
Supporting Reference Compounds
102
E-value
44.4519
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)
Prediction Confidence Score
0.314
Applicability Domain
0.366
Statistical Significance
0.0067
Supporting Reference Compounds
104
E-value
52.3925
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.324
Statistical Significance
0.0054
Supporting Reference Compounds
83
E-value
42.0386
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)
Prediction Confidence Score
0.309
Applicability Domain
0.366
Statistical Significance
0.0015
Supporting Reference Compounds
40
E-value
11.366
Click to view 3D structureLysophosphatidic acid receptor 4Q99677HumansPredicted (SEA)
Prediction Confidence Score
0.309
Applicability Domain
0.366
Statistical Significance
3.80e-04
Supporting Reference Compounds
9
E-value
2.95827
Probable G-protein coupled receptor 34 structureClick to view 3D structureProbable G-protein coupled receptor 34Q9UPC5HumansPredicted (SEA)
Prediction Confidence Score
0.307
Applicability Domain
0.364
Statistical Significance
6.10e-04
Supporting Reference Compounds
11
E-value
4.7488
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)
Prediction Confidence Score
0.305
Applicability Domain
0.319
Statistical Significance
0.0154
Supporting Reference Compounds
200
E-value
120.121
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.302
Applicability Domain
0.313
Statistical Significance
0.013
Supporting Reference Compounds
127
E-value
101.593
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.302
Applicability Domain
0.313
Statistical Significance
0.0091
Supporting Reference Compounds
89
E-value
70.8428
Transient receptor potential cation channel subfamily V member 2 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.313
Statistical Significance
0.0023
Supporting Reference Compounds
21
E-value
18.1389
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.319
Statistical Significance
0.0147
Supporting Reference Compounds
175
E-value
114.283
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.295
Applicability Domain
0.306
Statistical Significance
0.0208
Supporting Reference Compounds
192
E-value
162.316
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.284
Applicability Domain
0.319
Statistical Significance
0.024
Supporting Reference Compounds
106
E-value
186.605
Lysophosphatidic acid receptor 6 structureClick to view 3D structureLysophosphatidic acid receptor 6P43657HumansPredicted (SEA)
Prediction Confidence Score
0.281
Applicability Domain
0.366
Statistical Significance
4.90e-04
Supporting Reference Compounds
3
E-value
3.81461
Click to view 3D structureCannabinoid receptor 2P47936Mus musculusPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.319
Statistical Significance
0.0063
Supporting Reference Compounds
39
E-value
49.1229
Click to view 3D structureProbable G-protein coupled receptor 34Q9R1K6Mus musculusPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.364
Statistical Significance
8.20e-04
Supporting Reference Compounds
8
E-value
6.38364
Click to view 3D structureG protein-coupled receptor 34aQ6XCC7Danio rerioPredicted (SEA)
Prediction Confidence Score
0.27
Applicability Domain
0.329
Statistical Significance
4.80e-04
Supporting Reference Compounds
2
E-value
3.73676
Click to view 3D structureG protein-coupled receptor 34bB0S6P9Danio rerioPredicted (SEA)
Prediction Confidence Score
0.27
Applicability Domain
0.329
Statistical Significance
4.80e-04
Supporting Reference Compounds
2
E-value
3.73676
Click to view 3D structureEsteraseA3QR02Chilo suppressalisPredicted (SEA)
Prediction Confidence Score
0.269
Applicability Domain
0.269 Low confidence
Statistical Significance
6.80e-04
Supporting Reference Compounds
1
E-value
5.29375
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID5284448
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available