alpha-Lipoic acid (CED0001947)

Record Information
Version1.0
Creation Date2016-05-22 03:56:25 UTC
Update Date2026-08-24 15:30:45 UTC
SynCED IDCED0001947
Secondary Accession Numbers
  • CHEM017109
Identification
Common Namealpha-Lipoic acid
ClassSmall Molecule
Description
alpha-Lipoic acid (C8H14O2S2) is an organoheterocyclic compound with an average molecular weight of 206.33 g/mol. alpha-Lipoic acid belongs to the lipoic acids and derivatives, a subclass of dithiolanes within the organic compounds. This compound serves as a biological cofactor (PMC5489422 ) and acts as an antioxidant for both biological and industrial applications (PMC10917246 , PMC2952079 ). Additionally, it is utilized industrially as a drug (PMC13116634 ). The substance is found in or released from 19 recorded sources. These include household cleaning and consumer products such as soap detergents, bleaching agents, perfumes within detergents and soaps, cigar cigarettes, and non electric simulated smoking devices. It is also associated with food, food processing and cookware, specifically in the preparation of vinegar, food preservation, and fermentation processes for beer. Furthermore, it is found in electrical and electronic equipment, including amplifiers, electrodes, hybrid capacitors, conductors or conductive bodies characterised by the conductive materials, and electrically stimulated smoking devices. Regarding health effects, alpha-Lipoic acid is used as a treatment for fatigue (PMC5013212 ) and diabetic neuropathy (PMC13116634 ). It also demonstrates therapeutic effects on pain (PMC9556195 ), neuropathy (PMC11428735 ), and dementia (PMC4252864 ).
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
1,2-Dithiolane-3-pentanoic acidChEBI
1,2-Dithiolane-3-valeric acidChEBI
5-(1,2-Dithiolan-3-yl)valeric acidChEBI
5-(Dithiolan-3-yl)valeric acidChEBI
5-[3-(1,2-Dithiolanyl)]pentanoic acidChEBI
6,8-Thioctic acidChEBI
6,8-Thiotic acidChEBI
6-Thioctic acidChEBI
6-Thiotic acidChEBI
Acetate-replacing factorChEBI
alpha-Lipoic acidChEBI
alpha-LiponsaeureChEBI
BiletanChEBI
Liponic acidChEBI
ThioctansaeureChEBI
Thioctic acidChEBI
ThioctsaeureChEBI
ThioktsaeureChEBI
ThiotominKegg
Lipoic acidKegg
DL-alpha-Lipoic acidKegg
DL-Thioctic acidKegg
1,2-Dithiolane-3-pentanoateGenerator
1,2-Dithiolane-3-valerateGenerator
5-(1,2-Dithiolan-3-yl)valerateGenerator
5-(Dithiolan-3-yl)valerateGenerator
5-[3-(1,2-Dithiolanyl)]pentanoateGenerator
6,8-ThioctateGenerator
6,8-ThiotateGenerator
6-ThioctateGenerator
6-ThiotateGenerator
Acetic acid-replacing factorGenerator
a-LipoateGenerator
a-Lipoic acidGenerator
alpha-LipoateGenerator
Α-lipoateGenerator
Α-lipoic acidGenerator
a-LiponsaeureGenerator
Α-liponsaeureGenerator
LiponateGenerator
ThioctateGenerator
DL-a-LipoateGenerator
DL-a-Lipoic acidGenerator
DL-alpha-LipoateGenerator
DL-Α-lipoateGenerator
DL-Α-lipoic acidGenerator
DL-ThioctateGenerator
Acid, alpha-lipoicMeSH
Alpha LipogammaMeSH
Alpha Lipon stadaMeSH
Alpha Liponsaure sofotecMeSH
Alpha Lippon alMeSH
Alpha-LipogammaMeSH
Alpha-Lipon stadaMeSH
Alpha-Liponsaure sofotecMeSH
Alpha-Lippon alMeSH
AlphaLipogammaMeSH
AlphaLipon stadaMeSH
AlphaLiponsaure sofotecMeSH
AlphaLippon alMeSH
AlphaflamMeSH
AzulipontMeSH
FenintMeSH
Injekt, thiogammaMeSH
JuthiacMeSH
Liponsaure ratiopharmMeSH
Liponsaure-ratiopharmMeSH
LiponsaureratiopharmMeSH
MTW AlphaliponsaureMeSH
MTW-AlphaliponsaureMeSH
MTWAlphaliponsaureMeSH
NeuriumMeSH
Pleomix AlphaMeSH
Pleomix Alpha NMeSH
Pleomix-AlphaMeSH
Pleomix-Alpha NMeSH
PleomixAlphaMeSH
PleomixAlpha NMeSH
ThioctacidMeSH
Thioctacide TMeSH
Thiogamma injektMeSH
Thiogamma oralMeSH
TromliponMeSH
Verla liponMeSH
Verla-liponMeSH
VerlaLiponMeSH
alpha Lipoic acidMeSH
alpha Liponaure heumannMeSH
alpha Liponsaure von CTMeSH
alpha VibolexMeSH
alpha-Liponaure heumannMeSH
alpha-Liponsaure von CTMeSH
alpha-VibolexMeSH
AlphaLiponaure heumannMeSH
AlphaLiponsaure von CTMeSH
AlphaVibolexMeSH
Biomo liponMeSH
Biomo-liponMeSH
BiomoliponMeSH
DuraliponMeSH
Espa liponMeSH
Espa-liponMeSH
EspaliponMeSH
(R)-LipoateGenerator
Generosan brand OF thioctic acidMeSH
Merck dura brand OF thioctic acidMeSH
Rosen brand OF thioctic acidMeSH
Trommsdorgg brand OF thioctic acidMeSH
Viatris brand OF thioctic acid tromethamineMeSH
Esparma brand OF thioctic acidMeSH
Hexal brand OF thioctic acidMeSH
Stadapharm brand OF thioctic acidMeSH
Viatris brand OF thioctic acidMeSH
Ratiopharm brand OF thioctic acidMeSH
Aliud brand OF thioctic acidMeSH
Illa brand OF thioctic acidMeSH
Illa brand OF thioctic acid tromethamineMeSH
MTW Brand OF thioctic acidMeSH
Pharmacia brand OF thioctic acidMeSH
Q Pharm brand OF thioctic acidMeSH
Q-Pharm brand OF thioctic acidMeSH
Azupharma brand OF thioctic acidMeSH
Heumann brand OF thioctic acidMeSH
Juta brand OF thioctic acidMeSH
Lichtenstein brand OF thioctic acidMeSH
Sofotec brand OF thioctic acidMeSH
Verla brand OF thioctic acidMeSH
Worwag brand OF thioctic acidMeSH
Worwag brand OF thioctic acid meglumineMeSH
biomo Brand OF thioctic acidMeSH
CT Arzneimittel brand OF thioctic acidMeSH
CT-Arzneimittel brand OF thioctic acidMeSH
Chemical FormulaC8H14O2S2
Average Molecular Mass206.326 g/mol
Monoisotopic Mass206.044 g/mol
CAS Registry Number1077-28-7
IUPAC Name5-(1,2-dithiolan-3-yl)pentanoic acid
Traditional Name6,8-thioctic acid
SMILESOC(=O)CCCCC1CCSS1
InChI IdentifierInChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)
InChI KeyAGBQKNBQESQNJD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as lipoic acids and derivatives. Lipoic acids and derivatives are compounds containing a lipoic acid moiety (or a derivative thereof), which consists of a pentanoic acid (or derivative) attached to the C3 carbon atom of a 1,2-dithiolane ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDithiolanes
Sub ClassLipoic acids and derivatives
Direct ParentLipoic acids and derivatives
Alternative Parents
Substituents
  • Lipoic_acid_derivative
  • Medium-chain fatty acid
  • Heterocyclic fatty acid
  • Thia fatty acid
  • Fatty acyl
  • Fatty acid
  • 1,2-dithiolane
  • Organic disulfide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological Roles
Chemical RolesNot Available
Organoleptic Effects
  • sweet taste ?
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP2.75ALOGPS
logP2.11ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)4.52ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity54.37 m³·mol⁻¹ChemAxon
Polarizability22 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0udi-4900000000-59fc063b5aa5a8b5db19Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-0900000000-50da42c94591e9a60c0fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0900000000-1346e3a528dca0514cf7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-9000000000-420a38a26d85b4091edbNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-9000000000-24b63eebe2fd067ce4b8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0229-6900000000-44bcc93e18aeabd9ee16Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03k9-9600000000-4f680dfeae7fa1ece57aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-9000000000-6f0b91016a33e202e49bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-9000000000-e3d4a7fe022cf20db036Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052r-0920000000-cf913d1d1afc04e5450cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0bti-5910000000-294c510229247ef63f20Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0bvi-9600000000-f8f54eb79c5d4d5bef48Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0920000000-5a823a30dd1fb434e5b1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0kmu-1910000000-6f491a68afd82922e71bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9200000000-330e4766f82ed571497bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4r-0970000000-0ae5b11a032d11c1ba6dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-1900000000-decf255617c1bbd69bfbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-6900000000-eb58a3d8135ba85d4283Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0190000000-014d2ea36cfae0726a9eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-5950000000-4e2dd5ccdcd5b0a936a0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a59-9500000000-9bbbd7b252fb9a0b438dNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
1163.0 Log mg/kg [650:2100]RatLD50oralpredictedNot AvailableNot Available
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
hypertensionHas Therapeutic Effect OnNot AvailableA disorder characterized by a pathological increase in blood pressure; a repeatedly elevation in the blood pressure exceeding 140 over 90 mm Hg. (NCI CTCAE)PMC11677590
inflammationHas Therapeutic Effect OnNot AvailableNot AvailablePMC12154164 , PMC10676322
cancerAssociated With?Not AvailableCancer is a group of diseases involving abnormal cell growth with the potential to invade or spread to other parts of the body. Possible signs and symptoms include a lump, abnormal bleeding, prolonged cough, unexplained weight loss, and a change in bowel movements. There are over 100 types of cancers affect humans. The risk of developing certain cancers can be reduced by not smoking, maintaining a healthy weight, not drinking too much alcohol, eating plenty of vegetables, fruits and whole grains, vaccination against certain infectious diseases, not eating too much processed and red meat and avoiding too much sunlight exposure. Cancer is often treated with some combination of radiation therapy, surgery, chemotherapy and targeted therapy. The majority of cancers, some 90–95% of cases, are due to genetic mutations from environmental and lifestyle factors. The remaining 5–10% are due to inherited genetics.PMC11945857
cancerNot AvailableNot AvailableCancer is a group of diseases involving abnormal cell growth with the potential to invade or spread to other parts of the body. Possible signs and symptoms include a lump, abnormal bleeding, prolonged cough, unexplained weight loss, and a change in bowel movements. There are over 100 types of cancers affect humans. The risk of developing certain cancers can be reduced by not smoking, maintaining a healthy weight, not drinking too much alcohol, eating plenty of vegetables, fruits and whole grains, vaccination against certain infectious diseases, not eating too much processed and red meat and avoiding too much sunlight exposure. Cancer is often treated with some combination of radiation therapy, surgery, chemotherapy and targeted therapy. The majority of cancers, some 90–95% of cases, are due to genetic mutations from environmental and lifestyle factors. The remaining 5–10% are due to inherited genetics.PMC9368671
cancerHas Therapeutic Effect OnNot AvailableCancer is a group of diseases involving abnormal cell growth with the potential to invade or spread to other parts of the body. Possible signs and symptoms include a lump, abnormal bleeding, prolonged cough, unexplained weight loss, and a change in bowel movements. There are over 100 types of cancers affect humans. The risk of developing certain cancers can be reduced by not smoking, maintaining a healthy weight, not drinking too much alcohol, eating plenty of vegetables, fruits and whole grains, vaccination against certain infectious diseases, not eating too much processed and red meat and avoiding too much sunlight exposure. Cancer is often treated with some combination of radiation therapy, surgery, chemotherapy and targeted therapy. The majority of cancers, some 90–95% of cases, are due to genetic mutations from environmental and lifestyle factors. The remaining 5–10% are due to inherited genetics.PMC11442273
dementiaHas Therapeutic Effect OnNot AvailableA cognitive disorder resulting from a loss of brain function affecting memory, thinking, language, judgement and behavior. (DO)PMC4252864
type 2 diabetes mellitusElevated in Blood InincreaseNot AvailablePMC3875917
type 2 diabetes mellitusHas Therapeutic Effect OnNot AvailableNot AvailablePMC13134263
type 2 diabetes mellitusNot AvailableNot AvailableNot AvailablePMC13134263
type 2 diabetes mellitusAssociated With?decreaseNot AvailablePMC11415651
fatigueNot AvailableNot AvailableA disorder characterized by a state of generalized weakness with a pronounced inability to summon sufficient energy to accomplish daily activities. (NCI CTCAE)PMC5013212
feverNot AvailableNot AvailableA disorder characterized by an abnormally high body temperature.PMC7073131
painHas Therapeutic Effect OnNot AvailableA disorder characterized by the sensation of marked discomfort, distress or agony. (NCI CTCAE)PMC9556195 , PMC12086562
Prostate cancerHas Therapeutic Effect OnNot AvailableA male reproductive organ cancer that is located in the prostate. (DO)PMC11050638
COVID-19Has Therapeutic Effect OnNot AvailableNot AvailablePMC9031493
male infertilityHas Therapeutic Effect OnNot AvailableNot AvailablePMC9746131 , PMC10608597
glaucomaHas Therapeutic Effect OnNot AvailableA disorder characterized by an increase in pressure in the eyeball due to obstruction of the aqueous humor outflow. (NCI CTCAE)PMC8614766
diabetic retinopathyHas Therapeutic Effect OnNot AvailableNot AvailablePMC4048190
neuropathyHas Therapeutic Effect OnNot AvailableA nervous system disease that is located in nerves or nerve cells. (do).PMC11428735
diabetic neuropathyNot AvailableNot AvailableNot AvailablePMC13116634 , PMC1131912
diabetic neuropathyHas Therapeutic Effect OnNot AvailableNot AvailablePMC12821418
Toxic encephalopathyAssociated With?increaseNot AvailablePMC4245637
migraineNot AvailableNot AvailableA brain disease that is characterized by moderate to severe headaches, nausea, extreme sensitivity to light and sound and intense unilaterial throbbing or pulsing. (DO)PMC7070237
pulmonary hypertensionAssociated With?Not AvailableNot AvailablePMC5106373
type 1 diabetes mellitusAssociated With?Not AvailableNot AvailablePMC1033321
vitiligoNot AvailableNot AvailableA hypersensitivity reaction type II disease that causes depigmentation of patches of skin resulting from loss of function or death of melanoctyes. (DO)PMC8896159
lipid metabolism disorderNot AvailableNot AvailableNot AvailablePMC13134263
Cell DeathHas Therapeutic Effect OnNot AvailableNot AvailablePMC12516174 , PMC12516174
abdominal obesity-metabolic syndromeNot AvailableNot AvailableNot AvailablePMC12469104
Oxidative StressHas Therapeutic Effect OnNot AvailableNot AvailablePMC7278868 , PMC12516174
Oxidative StressAssociated With?Not AvailableNot AvailablePMC12639781
Oxidative StressAssociated With?increaseNot AvailablePMC10971141
cardiovascular disorderAssociated With?Not AvailableNot AvailablePMC11945857
cardiovascular disorderHas Therapeutic Effect OnNot AvailableNot AvailablePMC11415651
Chronic DiseaseHas Therapeutic Effect OnNot AvailableNot AvailablePMC7690410
inflammatory diseaseHas Therapeutic Effect OnNot AvailableNot AvailablePMC4439513
hearing loss disorderHas Therapeutic Effect OnNot AvailableNot AvailablePMC7081530 , PMC7693733
SepsisNot AvailableNot AvailableNot AvailablePMC6233906
CognitionHas Therapeutic Effect OnNot AvailableNot AvailablePMC5188481
experimental autoimmune encephalomyelitisHas Therapeutic Effect OnNot AvailableNot AvailablePMC11506420
MorbidityHas Therapeutic Effect OnNot AvailableNot AvailablePMC11050638
Diabetes ComplicationsHas Therapeutic Effect OnNot AvailableNot AvailablePMC3603044 , PMC3603044
CytoprotectionAssociated With?Not AvailableNot AvailablePMC9069057
mitochondrial myopathyHas Therapeutic Effect OnNot AvailableNot AvailablePMC9823556
diabetic polyneuropathyHas Therapeutic Effect OnNot AvailableNot AvailablePMC1131912
mitochondrial diseaseHas Therapeutic Effect OnNot AvailableNot AvailablePMC7806517
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
CEDs000070Stormwater runoff?Stormwater runoff refers to the flow of rainwater or melted snow that does not soak into the ground and instead collects pollutants as it travels over impervious surfaces such as roads and parking lots.Automotive & urban infrastructurePubChem
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
CEDs000505Amplifiers?Amplifiers, commonly used in various electronic devices to enhance signal strength, can be a source of synthetic chemical contamination due to the materials and processes involved in their production and disposal.Electrical & Electronic EquipmentPubChem
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentPubChem
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.Electrical & Electronic EquipmentPubChem
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
CEDs000524Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.Electrical & Electronic EquipmentPubChem
CEDs000529Power Cables?Power cables are used to transmit electrical energy and are typically composed of conductive materials, insulation, and protective coatings.Electrical & Electronic EquipmentPubChem
CEDs000530Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.Electrical & Electronic EquipmentPubChem
CEDs000538Thin Magnetic Films?Thin magnetic films are layers of magnetic material ranging from a few nanometers to several micrometers in thickness, commonly used in applications such as magnetic sensors, data storage devices, and electronic components.Electrical & Electronic EquipmentPubChem
CEDs000544Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.Food, food processing & cookwarePubChem
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
CEDs000548Preparation Of Vinegar?Vinegar is produced through the fermentation of ethanol by acetic acid bacteria, resulting in a solution that typically contains 4-8% acetic acid.Food, food processing & cookwarePubChem
CEDs000555Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.Household cleaning & consumer productsPubChem
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsPubChem
CEDs000559Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.Household cleaning & consumer productsPubChem
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
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsPubChem
CEDs000564Soap Dispensers?Soap dispensers, commonly used for dispensing liquid soaps and sanitizers, can become a source of synthetic chemical contamination due to the materials used in their construction and the products they dispense.Household cleaning & consumer productsPubChem
CEDs000567Tobacco Product Cases?Tobacco product cases can serve as a source of synthetic chemical contamination due to the presence of various additives and chemicals used in tobacco processing and product manufacturing.Household cleaning & consumer productsPubChem
CEDs000569Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.Household cleaning & consumer productsPubChem
CEDs000578Making Cigars?The process of making cigars involves several steps, including the cultivation of tobacco, fermentation, and the application of various additives to enhance flavor and preservation.Industrial manufacturing & chemical processingPubChem
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
CEDs000592Marine Propulsion Or Steering?Marine propulsion and steering systems often rely on various synthetic chemicals, including lubricants, fuels, and hydraulic fluids.Marine, shipping & aquaculturePubChem
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
CEDs000612Body Washing Or Cleaning Implements?Body washing or cleaning implements, such as synthetic sponges, loofahs, and washcloths, can be sources of synthetic chemical contamination due to the materials used in their production.Personal care & cosmeticsPubChem
CEDs000613Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.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
CEDs000616Face Mask Cosmetics?Face mask cosmetics often contain a variety of synthetic chemicals, including preservatives, emulsifiers, and fragrances, which can contribute to chemical contamination.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
CEDs000619Manicure Pedicure?Manicure and pedicure procedures often involve the use of various synthetic chemicals, including solvents, nail polishes, and nail adhesives.Personal care & cosmeticsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000638Decorating Textiles?Decorating textiles often involves the use of synthetic chemicals such as dyes, finishes, and coatings.Textiles, leather & furnishingsPubChem
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.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
CEDs000658Touch Fasteners?Touch fasteners, commonly known as hook-and-loop fasteners, are composed of synthetic materials such as nylon or polyester.Textiles, leather & furnishingsPubChem
CEDs000662Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.Textiles, leather & furnishingsPubChem
CEDs000674Bridle Bits?Bridle bits, commonly used in equestrian activities, can be a source of synthetic chemical contamination primarily through the materials used in their manufacturing.Agriculture & land managementPubChem
CEDs000677Horse Reins?Horse reins, often made from synthetic materials such as nylon or polyester, can be a source of chemical contamination due to their production and degradation processes.Agriculture & land managementPubChem
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
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionPubChem
CEDs000693Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.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
CEDs000726Pens?Pens, commonly utilized for writing and marking, can be a source of synthetic chemical contamination primarily due to the materials used in their manufacturing.Paper, pulp & fiber productsPubChem
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.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
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionPubChem
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
CEDs000742Leather Tanning?Leather tanning is a process that transforms raw animal hides into durable leather through the application of various chemicals, including chromium salts, aldehydes, and vegetable tannins.Textiles, leather & furnishingsPubChem
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
CEDs01079TabletHealthcare, pharmaceuticals & veterinary productsPMC13116634
CEDs01080CapsuleHealthcare, pharmaceuticals & veterinary productsPMC13116634
CEDs01143DietFood, food processing & cookwarePMC11415651
CEDs01144FoodFood, food processing & cookwarePMC9820495
CEDs01153Breast MilkFood, food processing & cookwarePMC6198081 , PMC13256291
CEDs01154Human MilkFood, food processing & cookwarePMC6198081
CEDs01157FoodsFood, food processing & cookwarePMC10590312
CEDs01171MeatFood, food processing & cookwarePMC7765667
CEDs01201DietsFood, food processing & cookwarePMC11593561
CEDs01202Olive OilFood, food processing & cookwarePMC7084583
CEDs01205Red MeatFood, food processing & cookwarePMC9820495
CEDs01210Food SupplementsFood, food processing & cookwarePMC7765667
CEDs01222High-fat DietFood, food processing & cookwarePMC11404490
CEDs01224Brown RiceFood, food processing & cookwarePMC7765667
CEDs01249Milk FatFood, food processing & cookwarePMC10886360
CEDs01267Egg YolkFood, food processing & cookwarePMC6864235 , PMC9189287
CEDs01274Infant FormulaFood, food processing & cookwarePMC13256291
CEDs01300Animal FoodsFood, food processing & cookwarePMC11593561
CEDs01379Whole MilkFood, food processing & cookwarePMC12795935
CEDs01428Edible OilsFood, food processing & cookwarePMC12005046
CEDs02255WaterAquatic systems & sedimentsPMC12795935
CEDs02348Aquatic ProductsAquatic systems & sedimentsPMC7048764
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Trypsin structureClick to view 3D structureTrypsinP00775Streptomyces griseusKnownNot Available
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansKnownNot Available
Sphingomyelin phosphodiesterase 2 structureClick to view 3D structureSphingomyelin phosphodiesterase 2O60906HumansKnownNot Available
Dihydrolipoyl dehydrogenase structureClick to view 3D structureDihydrolipoyl dehydrogenaseP09063Pseudomonas putidaKnownNot Available
Thioredoxin reductase structureClick to view 3D structureThioredoxin reductaseP0A9P4Escherichia coli (strain K12)KnownNot Available
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansKnownNot Available
Click to view 3D structureSodium-dependent multivitamin transporterQ9Y289HumansKnownNot Available
Click to view 3D structureAcyl-CoA 6-desaturaseO95864HumansKnownNot Available
Dipeptidyl peptidase 1 structureClick to view 3D structureDipeptidyl peptidase 1P53634HumansKnownNot Available
Click to view 3D structureVery long chain fatty acid elongase 2Q9NXB9HumansKnownNot Available
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.349
Applicability Domain
0.429
Statistical Significance
0.0036
Supporting Reference Compounds
197
E-value
27.9479
Nuclear receptor subfamily 1 group I member 2 structureClick to view 3D structureNuclear receptor subfamily 1 group I member 2O75469HumansPredicted (SEA)
Prediction Confidence Score
0.338
Applicability Domain
1.0
Statistical Significance
0.0028
Supporting Reference Compounds
146
E-value
21.9535
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.332
Applicability Domain
1.0
Statistical Significance
0.0075
Supporting Reference Compounds
201
E-value
58.4648
Protein Tat structureClick to view 3D structureProtein TatP04608Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)Predicted (SEA)
Prediction Confidence Score
0.33
Applicability Domain
1.0
Statistical Significance
0.001
Supporting Reference Compounds
108
E-value
8.09632
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)
Prediction Confidence Score
0.328
Applicability Domain
1.0
Statistical Significance
0.0225
Supporting Reference Compounds
406
E-value
175.55
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.326
Applicability Domain
0.333
Statistical Significance
0.0075
Supporting Reference Compounds
127
E-value
58.3091
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.318
Applicability Domain
0.333
Statistical Significance
0.0065
Supporting Reference Compounds
89
E-value
50.4463
Click to view 3D structureSodium- and chloride-dependent GABA transporter 2P31646Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.313
Statistical Significance
1.60e-04
Supporting Reference Compounds
1
E-value
1.24559
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.31
Applicability Domain
0.333
Statistical Significance
0.0141
Supporting Reference Compounds
192
E-value
109.767
Click to view 3D structureAlpha-1A adrenergic receptorP43140Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.304
Applicability Domain
1.0
Statistical Significance
0.0206
Supporting Reference Compounds
208
E-value
160.759
Click to view 3D structureAlpha-1B adrenergic receptorP15823Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.303
Applicability Domain
1.0
Statistical Significance
0.0118
Supporting Reference Compounds
130
E-value
92.1735
Click to view 3D structureAlpha-1D adrenergic receptorP23944Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.296
Applicability Domain
1.0
Statistical Significance
0.0097
Supporting Reference Compounds
105
E-value
75.2023
Prostaglandin E2 receptor EP2 subtype structureClick to view 3D structureProstaglandin E2 receptor EP2 subtypeP43116HumansPredicted (SEA)
Prediction Confidence Score
0.292
Applicability Domain
0.314
Statistical Significance
0.0044
Supporting Reference Compounds
95
E-value
34.098
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
0.288
Applicability Domain
0.333
Statistical Significance
0.0027
Supporting Reference Compounds
21
E-value
21.2528
Bifunctional protein GlmU structureClick to view 3D structureBifunctional protein GlmUP9WMN3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.287
Applicability Domain
1.0
Statistical Significance
1.00e-05
Supporting Reference Compounds
4
E-value
0.0778492
Click to view 3D structureProstaglandin E2 receptor EP1 subtypeP34995HumansPredicted (SEA)
Prediction Confidence Score
0.284
Applicability Domain
0.314
Statistical Significance
0.0068
Supporting Reference Compounds
78
E-value
53.0932
Thromboxane A2 receptor structureClick to view 3D structureThromboxane A2 receptorP21731HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.314
Statistical Significance
0.01
Supporting Reference Compounds
96
E-value
77.6157
Fatty acid-binding protein, adipocyte structureClick to view 3D structureFatty acid-binding protein, adipocyteP15090HumansPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.333
Statistical Significance
0.0022
Supporting Reference Compounds
19
E-value
16.8933
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)
Prediction Confidence Score
0.269
Applicability Domain
0.333
Statistical Significance
0.0439
Supporting Reference Compounds
149
E-value
341.68
Prostacyclin receptor structureClick to view 3D structureProstacyclin receptorP43119HumansPredicted (SEA)
Prediction Confidence Score
0.266
Applicability Domain
0.296 Low confidence
Statistical Significance
0.0074
Supporting Reference Compounds
63
E-value
57.842
Prostaglandin E2 receptor EP3 subtype structureClick to view 3D structureProstaglandin E2 receptor EP3 subtypeP43115HumansPredicted (SEA)
Prediction Confidence Score
0.264
Applicability Domain
0.296 Low confidence
Statistical Significance
0.0184
Supporting Reference Compounds
102
E-value
143.632
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.333
Statistical Significance
0.0221
Supporting Reference Compounds
56
E-value
171.969
Free fatty acid receptor 4 structureClick to view 3D structureFree fatty acid receptor 4Q5NUL3HumansPredicted (SEA)
Prediction Confidence Score
0.259
Applicability Domain
0.333
Statistical Significance
0.0209
Supporting Reference Compounds
63
E-value
162.627
Click to view 3D structureCytochrome P450 4A4P10611Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.256 Low confidence
Statistical Significance
2.60e-04
Supporting Reference Compounds
1
E-value
2.02408
Betaine--homocysteine S-methyltransferase 1 structureClick to view 3D structureBetaine--homocysteine S-methyltransferase 1Q93088HumansPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.256 Low confidence
Statistical Significance
6.10e-04
Supporting Reference Compounds
1
E-value
4.7488
Cytochrome P450 2B6 structureClick to view 3D structureCytochrome P450 2B6P20813HumansKnownNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0251530
FooDB IDFDB004339
Phenol Explorer IDNot Available
KNApSAcK IDC00041416
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkLipoic_acid
Chemspider ID841
ChEBI ID16494
PubChem Compound ID864
Kegg Compound IDC00725
YMDB IDNot Available
ECMDB IDECMDB23028
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available