Chlorogenic acid (CED0001626)

Record Information
Version1.0
Creation Date2016-05-22 03:51:37 UTC
Update Date2026-05-14 19:16:15 UTC
SynCED IDCED0001626
Secondary Accession Numbers
  • CHEM017011
Identification
Common NameChlorogenic acid
ClassSmall Molecule
Description
Chlorogenic acid (C16H18O9) is a compound with an average molecular weight of 354.31 g/mol. Chlorogenic acid belongs to the alcohols and polyols, a subclass of organooxygen compounds within the organic compounds. It acts as a biological antioxidant and analgesic (PMC8391949 ). The compound is found in 11 recorded sources. These include building and construction materials such as fencing, household cleaning and consumer products including tobacco product cases and other smoking requisites, and various food, food processing and cookware sources, specifically the preparation of wort, vinegar, malt, wine or sparkling wine, and molasses and the treatment of molasses. Chlorogenic acid is associated with inflammation (PMC10812391 ) and is used as a treatment for hypertension and obesity (PMC9084498 ). It has been noted to have therapeutic effects on blood pressure (PMC6274266 ), heart disease (PMC8038024 ), depression (PMC10831359 ), cancer (PMC7126989 ), and colon cancer (PMC8391949 ).
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
(1S,3R,4R,5R)-3-[3-(3,4-Dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylateGenerator
Chemical FormulaC16H18O9
Average Molecular Mass354.311 g/mol
Monoisotopic Mass354.095 g/mol
CAS Registry Number327-97-9
IUPAC Name(1S,3R,4R,5R)-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Traditional Namechlorogenic acid
SMILES[H][C@@]1(O)C[C@](O)(C[C@@]([H])(OC(=O)C=CC2=CC(O)=C(O)C=C2)[C@]1([H])O)C(O)=O
InChI IdentifierInChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1
InChI KeyCWVRJTMFETXNAD-NCZKRNLISA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, And 5, as well as a carboxylic acid at position 1.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentQuinic acids and derivatives
Alternative Parents
Substituents
  • Quinic acid
  • Cinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • Cinnamic acid ester
  • Catechol
  • Styrene
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Cyclohexanol
  • Fatty acid ester
  • Phenol
  • Fatty acyl
  • Hydroxy acid
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Alpha-hydroxy acid
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Tertiary alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid
  • Carboxylic acid derivative
  • Polyol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
  • bitter taste ?
  • brown colour ?
  • astringent taste ?
  • browning colour ?
  • fruity taste ?
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.44 g/LALOGPS
logP0.17ALOGPS
logP-0.27ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)3.33ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area164.75 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity83.23 m³·mol⁻¹ChemAxon
Polarizability33.4 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0918000000-3ee17b66f5461b5349a2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03g3-0902000000-adb0080c997613268656Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004j-1900000000-837dabfad86490278224Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0zfu-0519000000-d321b79970ee8839fc24Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-06vm-1922000000-410b2ca167dfdb9d0a54Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0900000000-090aec697972e64791aaNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
5070.0 Log mg/kg [2900:9000]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
lung cancerHas Therapeutic Effect OnNot AvailableA respiratory system cancer that is located in the lung. (DO)PMC9736827 , PMC9736827
hypertensionNot AvailableNot 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)PMC9084498
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)PMC8038024
blood pressureHas Therapeutic Effect OnNot AvailableNot AvailablePMC6274266
inflammationAssociated With?Not AvailableNot AvailablePMC10812391
inflammationHas Therapeutic Effect OnNot AvailableNot AvailablePMC11013850 , PMC9333418
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.PMC7126989 , PMC8038024
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.PMC9736827 , PMC12296803
breast cancerHas Therapeutic Effect OnNot AvailableA breast cancer that has material basis in abnormally proliferating cells derives from epithelial cells. (DO)PMC9736827 , PMC9736827
type 2 diabetes mellitusAssociated With?decreaseNot AvailablePMC7037811
type 2 diabetes mellitusHas Therapeutic Effect OnNot AvailableNot AvailablePMC8038024
colorectal cancerHas Therapeutic Effect OnNot AvailableA large intestine cancer that is located in the colon and/or located in the rectum. (DO)PMC13167446
diabetes mellitusNot AvailableNot AvailableA glucose metabolism disease characterized by chronic hyperglycaemia with disturbances of carbohydrate, fat and protein metabolism resulting from defects in insulin secretion, insulin action, or both. (DO)PMC9084498 , PMC12296803
diabetes mellitusAssociated With?Not AvailableA glucose metabolism disease characterized by chronic hyperglycaemia with disturbances of carbohydrate, fat and protein metabolism resulting from defects in insulin secretion, insulin action, or both. (DO)PMC6274112
diabetes mellitusHas Therapeutic Effect OnNot AvailableA glucose metabolism disease characterized by chronic hyperglycaemia with disturbances of carbohydrate, fat and protein metabolism resulting from defects in insulin secretion, insulin action, or both. (DO)PMC8038024 , PMC11013850
ischemic strokeNot AvailableNot AvailableNot AvailablePMC5543676
neuropathic painHas Therapeutic Effect OnNot AvailableNot AvailablePMC11013850
painHas Therapeutic Effect OnNot AvailableA disorder characterized by the sensation of marked discomfort, distress or agony. (NCI CTCAE)PMC11013850
liver cancerHas Therapeutic Effect OnNot AvailableLiver cancer, also known as hepatic cancer and primary hepatic cancer, is cancer that starts in the liver. Cancer which has spread from elsewhere to the liver, known as liver metastasis, is more common than that which starts in the liver. Symptoms of liver cancer may include a lump or pain in the right side below the rib cage, swelling of the abdomen, yellowish skin, easy bruising, weight loss and weakness.("Adult Primary Liver Cancer Treatment (PDQ®)–Patient Version". NCI. 6 July 2016. Archived from the original on 2 October 2016. Retrieved 29 September 2016) The leading cause of liver cancer is cirrhosis due to hepatitis B, hepatitis C or alcohol.(PMID: 25530442) The most common types of liver cancer are hepatocellular carcinoma (HCC), which makes up 80% of cases, and cholangiocarcinoma.(World Cancer Report 2014. World Health Organization. 2014. pp. Chapter 5.6. ISBN 978-9283204299) Globally, as of 2010, liver cancer resulted in 754,000 deaths, up from 460,000 in 1990, making it the third leading cause of cancer death after lung and stomach.(PMID: 23245604) In 2012, it represented 7% of cancer diagnoses in men, the 5th most diagnosed cancer that year.(World Cancer Report 2014. International Agency for Research on Cancer, World Health Organization. 2014. ISBN 978-92-832-0432-9)PMC9736827 , PMC9736827
colon cancerHas Therapeutic Effect OnNot AvailableNot AvailablePMC8391949 , PMC5551883
hepatitisHas Therapeutic Effect OnNot AvailableA disorder characterized by an inflammation of the liver. (NCI CTCAE)PMC11013850
depressionHas Therapeutic Effect OnNot AvailableNot AvailablePMC10831359
obesityNot AvailableNot AvailableA disorder characterized by having a high amount of body fat. (NCI CTCAE)PMC9084498
obesityHas Therapeutic Effect OnNot AvailableA disorder characterized by having a high amount of body fat. (NCI CTCAE)PMC11013850 , PMC12650804
atherosclerosisHas Therapeutic Effect OnNot AvailableA disorder involving build-up of fatty material and calcium deposition in the arterial wall. It results in partial or complete occlusion of the arterial lumen.PMC11013850
AcneHas Therapeutic Effect OnNot AvailableA disorder of the skin in which oil glands and hair glands become inflamed.PMC11013850
cognitive impairmentHas Therapeutic Effect OnNot AvailableNot AvailablePMC12251278
heart diseaseHas Therapeutic Effect OnNot AvailableA cardiovascular system disease that involves the heart. (DO)PMC8038024
chronic myeloid leukemiaHas Therapeutic Effect OnNot AvailableChronic myelogenous leukemia (CML), also known as chronic myeloid leukemia, is a cancer of the white blood cells. It is a form of leukemia characterized by the increased and unregulated growth of myeloid cells in the bone marrow and the accumulation of these cells in the blood. CML is a clonal bone marrow stem cell disorder in which a proliferation of mature granulocytes (neutrophils, eosinophils and basophils) and their precursors is found. It is a type of myeloproliferative neoplasm associated with a characteristic chromosomal translocation called the Philadelphia chromosome. CML accounts for 15–25% of all adult leukemias and 14% of leukemias overall (including the pediatric population, where CML is less common). CML is more common in males than in females (male to female ratio of 1.4:1) and appears more commonly in the elderly with a median age at diagnosis of 65 years.PMC5551883
ischemiaHas Therapeutic Effect OnNot AvailableA disorder characterized by a decrease or absence of blood supply to an organ or tissue, caused by obstruction (thrombosis or embolism) of an artery. (NCI CTCAE)PMC12251278
coronary artery diseaseAssociated With?Not AvailableAn artery disease that is characterized by plaque building up along the inner walls of the arteries of the heart resulting in a narrowing of the arteries and a reduced blood supply to the cardiac muscles. (DO)PMC12250449
neurodegenerative diseaseAssociated With?Not AvailableA central nervous system disease that results in the progressive deterioration of function or structure of neurons. (DO)PMC12250449
Toxic encephalopathyHas Therapeutic Effect OnNot AvailableNot AvailablePMC11013850
stomach cancerHas Therapeutic Effect OnNot AvailableA gastrointestinal system cancer that is located in the stomach. (DO)PMC9736827 , PMC9736827
stomach cancerNot AvailableNot AvailableA gastrointestinal system cancer that is located in the stomach. (DO)PMC9736827
pancreatic carcinomaHas Therapeutic Effect OnNot AvailableNot AvailablePMC9736827 , PMC9736827
lipid metabolism disorderNot AvailableNot AvailableNot AvailablePMC9084498
steatotic liver diseaseHas Therapeutic Effect OnNot AvailableNot AvailablePMC11013850
Cell DeathHas Therapeutic Effect OnNot AvailableNot AvailablePMC8615115
abdominal obesity-metabolic syndromeNot AvailableNot AvailableNot AvailablePMC9084498
Oxidative StressHas Therapeutic Effect OnNot AvailableNot AvailablePMC9697178 , PMC8377047
Oxidative StressAssociated With?Not AvailableNot AvailablePMC10812391
cardiovascular disorderAssociated With?decreaseNot AvailablePMC7037811
cardiovascular disorderNot AvailableNot AvailableNot AvailablePMC12296803
skin lesionNot AvailableNot AvailableNot AvailablePMC11013850
DNA DamageAssociated With?Not AvailableNot AvailablePMC11013850 , PMC11013850
DNA DamageHas Therapeutic Effect OnNot AvailableNot AvailablePMC11013850
FibrosisNot AvailableNot AvailableNot AvailablePMC9736827
inflammatory diseaseHas Therapeutic Effect OnNot AvailableNot AvailablePMC12156943
SepsisNot AvailableNot AvailableNot AvailablePMC12156943
SepsisHas Therapeutic Effect OnNot AvailableNot AvailablePMC11013850
disease of metabolismNot AvailableNot AvailableNot AvailablePMC12296803
prediabetes syndromeNot AvailableNot AvailableNot AvailablePMC11013850
CognitionHas Therapeutic Effect OnNot AvailableNot AvailablePMC11013850
brain neoplasmHas Therapeutic Effect OnNot AvailableNot AvailablePMC5551883
NeuroinflammationHas Therapeutic Effect OnNot AvailableNot AvailablePMC11013850 , PMC5543676
NeurodegenerationHas Therapeutic Effect OnNot AvailableNot AvailablePMC7762285
Skin AgingHas Therapeutic Effect OnNot AvailableNot AvailablePMC11783858
hyperlipidemiaHas Therapeutic Effect OnNot AvailableNot AvailablePMC12382962
ErythemaNot AvailableNot AvailableNot AvailablePMC11013850
Postprandial hyperglycemiaHas Therapeutic Effect OnNot AvailableNot AvailablePMC6749302
Executive FunctionHas Therapeutic Effect OnNot AvailableNot AvailablePMC11013850
ArousalHas Therapeutic Effect OnNot AvailableNot AvailablePMC11013850
Impaired fasting glucoseHas Therapeutic Effect OnNot AvailableNot AvailablePMC11013850
metastatic melanomaHas Therapeutic Effect OnNot AvailableNot AvailablePMC9736827 , PMC9736827
mild cognitive impairmentHas Therapeutic Effect OnNot AvailableNot AvailablePMC11013850
Sleep LatencyHas Therapeutic Effect OnNot AvailableNot AvailablePMC11013850
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
CEDs000013Soil?Soil serves as a critical medium for plant growth and sustains various ecological functions; however, it can become a reservoir for synthetic chemical contamination.Agriculture & land managementPMC10386071
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
CEDs000496Fencing?Fencing materials, particularly those used in construction and landscaping, can be a source of synthetic chemical contamination due to the treatments and coatings applied for durability and weather resistance.Building & ConstructionPubChem
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
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
CEDs000546Molasses And Treatment Of Molasses?Molasses is a thick, viscous byproduct of sugar production, derived from the extraction of sugar cane or sugar beet juice.Food, food processing & cookwarePubChem
CEDs000547Preparation Of Malt?Malt preparation involves the germination and drying of cereal grains, primarily barley, to produce malt for brewing and 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
CEDs000549Preparation Of Wine Or Sparkling Wine?The preparation of wine or sparkling wine involves various stages, including fermentation, aging, and bottling, which can introduce potential sources of synthetic chemical contamination.Food, food processing & cookwarePubChem
CEDs000550Preparation Of Wort?The preparation of wort involves the extraction of sugars from malted grains, a crucial step in the brewing process.Food, food processing & cookwarePubChem
CEDs000551Processing Fish?Processing fish can lead to synthetic chemical contamination through various stages of production and preservation.Food, food processing & cookwarePubChem
CEDs000552Processing Meats?Processing meats can lead to synthetic chemical contamination primarily through the use of additives and preservatives.Food, food processing & cookwarePubChem
CEDs000553Treatment Of Hops?Hops, a key ingredient in brewing and food flavoring, can be a source of synthetic chemical contamination due to various agricultural practices.Food, food processing & cookwarePubChem
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
CEDs000560Other Smoking Requisites?Other smoking requisites, including items such as lighters, matches, and rolling papers, can introduce synthetic chemical contamination through various components and additives.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
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
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000597Chemosterilants?Chemosterilants are synthetic chemicals designed to induce sterility in target pest populations, thereby controlling their reproduction and mitigating damage to crops.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
CEDs000602Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.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
CEDs000604Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.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
CEDs000607Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.Agriculture & land managementPubChem
CEDs000608Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.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
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
CEDs000657Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.Textiles, leather & furnishingsPubChem
CEDs000661Umbrellas?Umbrellas are commonly manufactured using synthetic materials such as polyester, nylon, and polyvinyl chloride (PVC), which can contribute to synthetic chemical contamination.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
CEDs000673Unmanned Aerial Vehicles?Unmanned Aerial Vehicles (UAVs), commonly known as drones, utilize various synthetic chemicals in their manufacturing, operation, and maintenance processes.Aviation & AerospacePubChem
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
CEDs000686Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.Building & ConstructionPubChem
CEDs000689Glass Fibres?Glass fibres are composed of fine strands of glass, commonly utilized for their tensile strength and lightweight properties.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
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
CEDs000738Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.Industrial manufacturing & chemical processingPubChem
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
CEDs01083PharmaceuticalHealthcare, pharmaceuticals & veterinary productsPMC5551883
CEDs01143DietFood, food processing & cookwarePMC7120792
CEDs01144FoodFood, food processing & cookwarePMC7823819 , PMC4733739
CEDs01145BeveragesFood, food processing & cookwarePMC13304859
CEDs01147BeerFood, food processing & cookwarePMC8154560
CEDs01151FruitsFood, food processing & cookwarePMC3526672 , PMC11013850
CEDs01153Breast MilkFood, food processing & cookwarePMC10899372
CEDs01157FoodsFood, food processing & cookwarePMC9084498 , PMC8510019
CEDs01164BeverageFood, food processing & cookwarePMC11013850
CEDs01168Food ProductsFood, food processing & cookwarePMC5551883
CEDs01173Green Leafy VegetablesFood, food processing & cookwarePMC12766104
CEDs01182Coffee BeansFood, food processing & cookwarePMC3703873 , PMC5855685
CEDs01184Vegetable OilFood, food processing & cookwarePMC6210272
CEDs01188FlourFood, food processing & cookwarePMC6321115
CEDs01190Green Coffee BeansFood, food processing & cookwarePMC11013850 , PMC11015381
CEDs01191CoffeeFood, food processing & cookwarePMC7356249 , PMC9084498
CEDs01195YogurtFood, food processing & cookwarePMC11013850
CEDs01198HoneyFood, food processing & cookwarePMC9143627
CEDs01200VegetablesFood, food processing & cookwarePMC10453564 , PMC3526672
CEDs01202Olive OilFood, food processing & cookwarePMC9084498 , PMC10975536
CEDs01208FruitFood, food processing & cookwarePMC8197556
CEDs01239TeaFood, food processing & cookwarePMC9785805
CEDs01253Dietary SupplementsFood, food processing & cookwarePMC12572074
CEDs01281Food FormulationsFood, food processing & cookwarePMC5551883
CEDs01303Rice BranFood, food processing & cookwarePMC11765362
CEDs01313JuiceFood, food processing & cookwarePMC6321115
CEDs01340Plant-based FoodsFood, food processing & cookwarePMC12156943
CEDs01449Coffee BeanFood, food processing & cookwarePMC6274112
CEDs01452Plant FoodsFood, food processing & cookwarePMC11013850
CEDs01471Dietary FiberFood, food processing & cookwarePMC11799957
CEDs01500Coffee PulpFood, food processing & cookwarePMC8971590 , PMC11780145
CEDs01507Spent Coffee GroundsFood, food processing & cookwarePMC10742567
CEDs01533Coffee GroundsFood, food processing & cookwarePMC12651370
CEDs01550Gastric JuiceFood, food processing & cookwarePMC10972832
CEDs01562Chokeberry JuiceFood, food processing & cookwarePMC7555378
CEDs01623Coffee BeveragesFood, food processing & cookwarePMC11013850 , PMC13304859
CEDs01644Honeydew HoneyFood, food processing & cookwarePMC11275487
CEDs01699Mulberry FruitFood, food processing & cookwarePMC12346983
CEDs01710Coffee ExtractFood, food processing & cookwarePMC12299237 , PMC12299237
CEDs01721TC juiceFood, food processing & cookwarePMC12296803
CEDs01879ResinIndustrial manufacturing & chemical processingPMC8244821
CEDs02137Grape WasteWaste management, landfill & incinerationPMC11765362
CEDs02255WaterAquatic systems & sedimentsPMC9785805 , PMC9785805
CEDs02851CosmeticPersonal care & cosmeticsPMC5551883
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Aldo-keto reductase family 1 member B10 structureClick to view 3D structureAldo-keto reductase family 1 member B10O60218HumansPredicted (SEA)
Prediction Confidence Score
0.711
Applicability Domain
1.0
Statistical Significance
1.00e-05
Supporting Reference Compounds
49
E-value
0.0778492
Aldo-keto reductase family 1 member B1 structureClick to view 3D structureAldo-keto reductase family 1 member B1P15121HumansPredicted (SEA)
Prediction Confidence Score
0.711
Applicability Domain
1.0
Statistical Significance
3.00e-05
Supporting Reference Compounds
84
E-value
0.233548
Click to view 3D structureAldo-keto reductase family 1 member B1P07943Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.705
Applicability Domain
1.0
Statistical Significance
2.00e-05
Supporting Reference Compounds
70
E-value
0.155698
Click to view 3D structureGag-Pol polyproteinQ7ZJM1Human immunodeficiency virus 1Predicted (SEA)
Prediction Confidence Score
0.607
Applicability Domain
0.891
Statistical Significance
2.10e-04
Supporting Reference Compounds
96
E-value
1.63483
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansKnownNot Available
Amyloid-beta precursor protein structureClick to view 3D structureAmyloid-beta precursor proteinP05067HumansPredicted (SEA)
Prediction Confidence Score
0.534
Applicability Domain
0.82
Statistical Significance
3.70e-04
Supporting Reference Compounds
109
E-value
2.88042
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.41
Applicability Domain
1.0
Statistical Significance
0.0017
Supporting Reference Compounds
197
E-value
13.5458
Beta-secretase 1 structureClick to view 3D structureBeta-secretase 1P56817HumansPredicted (SEA)
Prediction Confidence Score
0.403
Applicability Domain
0.82
Statistical Significance
0.0049
Supporting Reference Compounds
163
E-value
38.224
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)
Prediction Confidence Score
0.385
Applicability Domain
0.82
Statistical Significance
0.0097
Supporting Reference Compounds
406
E-value
75.4359
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)
Prediction Confidence Score
0.369
Applicability Domain
0.438
Statistical Significance
0.0036
Supporting Reference Compounds
182
E-value
28.2593
Click to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP12527Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.368
Applicability Domain
0.396
Statistical Significance
0.0022
Supporting Reference Compounds
78
E-value
16.9711
Xanthine dehydrogenase/oxidase structureClick to view 3D structureXanthine dehydrogenase/oxidaseP80457Bos taurusPredicted (SEA)
Prediction Confidence Score
0.365
Applicability Domain
0.385
Statistical Significance
0.0011
Supporting Reference Compounds
29
E-value
8.64126
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.355
Applicability Domain
0.438
Statistical Significance
0.0121
Supporting Reference Compounds
372
E-value
94.2754
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.355
Applicability Domain
0.438
Statistical Significance
0.0078
Supporting Reference Compounds
242
E-value
60.411
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)
Prediction Confidence Score
0.355
Applicability Domain
0.438
Statistical Significance
0.004
Supporting Reference Compounds
151
E-value
31.2175
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.355
Applicability Domain
0.438
Statistical Significance
0.0136
Supporting Reference Compounds
407
E-value
105.953
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)
Prediction Confidence Score
0.352
Applicability Domain
0.438
Statistical Significance
0.0057
Supporting Reference Compounds
172
E-value
44.1405
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)
Prediction Confidence Score
0.352
Applicability Domain
0.438
Statistical Significance
0.0056
Supporting Reference Compounds
165
E-value
43.5956
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.348
Applicability Domain
0.438
Statistical Significance
0.0127
Supporting Reference Compounds
332
E-value
98.5571
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)
Prediction Confidence Score
0.347
Applicability Domain
0.438
Statistical Significance
0.0055
Supporting Reference Compounds
157
E-value
43.1285
Nuclear receptor subfamily 0 group B member 2 structureClick to view 3D structureNuclear receptor subfamily 0 group B member 2Q15466HumansPredicted (SEA)
Prediction Confidence Score
0.333
Applicability Domain
0.333
Statistical Significance
1.00e-04
Supporting Reference Compounds
1
E-value
0.778492
Alpha-synuclein structureClick to view 3D structureAlpha-synucleinP37840HumansPredicted (SEA)
Prediction Confidence Score
0.332
Applicability Domain
0.4
Statistical Significance
5.80e-04
Supporting Reference Compounds
38
E-value
4.51525
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.327
Applicability Domain
0.438
Statistical Significance
0.0254
Supporting Reference Compounds
472
E-value
197.971
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)
Prediction Confidence Score
0.321
Applicability Domain
0.414
Statistical Significance
0.0884
Supporting Reference Compounds
1301
E-value
688.343
Large T antigen structureClick to view 3D structureLarge T antigenP03070Simian virus 40Predicted (SEA)
Prediction Confidence Score
0.32
Applicability Domain
0.438
Statistical Significance
0.0016
Supporting Reference Compounds
78
E-value
12.2223
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.316
Applicability Domain
0.333
Statistical Significance
0.0244
Supporting Reference Compounds
315
E-value
189.874
Caspase-3 structureClick to view 3D structureCaspase-3P42574HumansKnownNot Available
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansKnownNot Available
Peroxisome proliferator-activated receptor gamma coactivator 1-alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor gamma coactivator 1-alphaQ9UBK2HumansKnownNot Available
Pancreatic triacylglycerol lipase structureClick to view 3D structurePancreatic triacylglycerol lipaseP16233HumansKnownNot Available
Fatty acid synthase structureClick to view 3D structureFatty acid synthaseP49327HumansKnownNot Available
3-hydroxy-3-methylglutaryl-coenzyme A reductase structureClick to view 3D structure3-hydroxy-3-methylglutaryl-coenzyme A reductaseP04035HumansKnownNot Available
Glucose-6-phosphatase catalytic subunit 1 structureClick to view 3D structureGlucose-6-phosphatase catalytic subunit 1P35575HumansKnownNot Available
Click to view 3D structureFlavin-containing monooxygenase 5P49326HumansKnownNot Available
Angiotensin-converting enzyme structureClick to view 3D structureAngiotensin-converting enzymeP12821HumansKnownNot Available
Cholinesterase structureClick to view 3D structureCholinesteraseP06276HumansKnownNot Available
Click to view 3D structureDual oxidase 2Q9NRD8HumansKnownNot Available
Annexin A2 structureClick to view 3D structureAnnexin A2P07355HumansKnownNot Available
Acid-sensing ion channel 1 structureClick to view 3D structureAcid-sensing ion channel 1P78348HumansKnownNot Available
histidine kinase structureClick to view 3D structurehistidine kinaseO32393Arthrospira platensisKnownNot Available
Purine nucleoside phosphorylase YfiH structureClick to view 3D structurePurine nucleoside phosphorylase YfiHP33644Escherichia coli (strain K12)KnownNot Available
5,6-dihydroxyindole-2-carboxylic acid oxidase structureClick to view 3D structure5,6-dihydroxyindole-2-carboxylic acid oxidaseP17643HumansKnownNot Available
Catalase structureClick to view 3D structureCatalaseP04040HumansKnownNot Available
Tyrosinase structureClick to view 3D structureTyrosinaseP14679HumansKnownNot Available
Click to view 3D structureVascular endothelial growth factor receptor 2P35918MouseKnownNot Available
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 ID9476
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available