Ectoin (CED0005278)

Record Information
Version1.0
Creation Date2016-05-25 02:52:27 UTC
Update Date2026-04-15 16:34:00 UTC
SynCED IDCED0005278
Secondary Accession Numbers
  • CHEM021034
Identification
Common NameEctoin
ClassSmall Molecule
Description
Ectoin is an organic compound with the formula C6H10N2O2 and an average molecular weight of 142.16 g/mol. Ectoin belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. Industrially, the compound is used as a conditioner and softener. It has been recorded in drinking water and water supply sources, with oral exposure as a recorded route.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
2-Methyl-4-carboxy-3,4,5,6-tetrahydropyrimidineMeSH
THP(b)MeSH
2-Methyl-3,4,5,6-tetrahydropyrimidine-4-carboxylateGenerator
Chemical FormulaC6H10N2O2
Average Molecular Mass142.156 g/mol
Monoisotopic Mass142.074 g/mol
CAS Registry Number96702-03-3
IUPAC Name2-methyl-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid
Traditional Nameectoine
SMILESCC1=NCCC(N1)C(O)=O
InChI IdentifierInChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)
InChI KeyWQXNXVUDBPYKBA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Hydropyrimidine carboxylic acid derivative
  • Hydropyrimidine
  • 1,4,5,6-tetrahydropyrimidine
  • Imidolactam
  • Amidine
  • Carboxylic acid amidine
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Carboximidamide
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Azacycle
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxide
  • 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 Roles
  • nutrient (PMC5924519 )?A chemical in food, further ingested and utilized by an organism for its well-being, growth and reproduction.
  • osmolyte (PMC5550956 , PMC13203439 )?A chemical that affects osmosis. Osmolytes are soluble in the cell or in the fluid between cells, and are utilized by cells during water stress to maintain the cell volume
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility10.3 g/LALOGPS
logP-0.23ALOGPS
logP-2.5ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)2.87ChemAxon
pKa (Strongest Basic)10.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area61.69 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.04 m³·mol⁻¹ChemAxon
Polarizability14.04 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-002f-3900000000-2b8711d6a2ef6e5dec04Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9500000000-f33d65da7d2f7603e061Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0zfu-9000000000-1f988a0dc3dd0a827997Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-2900000000-9621d62c2f61b55e5bf6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0007-9600000000-1e319dd9883aac16eab2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f6x-9000000000-7841100c6c78e84e0b4eNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
1548.0 Log mg/kg [870:2800]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
inflammationHas Therapeutic Effect OnNot AvailableNot AvailablePMC12734273
Allergic rhinitisNot AvailableNot AvailableA rhinitis that is an allergic inflammation and irritation of the nasal airways involving sneezing, runny nose, nasal congestion, itching and tearing of the eyes caused by exposure to an allergen such as pollen, dust, mold, animal dander and droppings of cockroaches or house dust mites.PMC6161339
allergic diseaseNot AvailableNot AvailableAllergic diseases, also known as allergies, are a number of conditions caused by hypersensitivity of the immune system to typically harmless substances in the environment. These diseases include hay fever, food allergies, atopic dermatitis, allergic asthma, and anaphylaxis. Symptoms may include red eyes, an itchy rash, sneezing, a runny nose, shortness of breath, or swelling. Common allergens include pollen and certain foods. Metals and other substances may also cause allergies. Food, insect stings, and medications are common causes of severe allergic reactions. Allergies can be due to both genetic and environmental factors. The underlying mechanism involves immunoglobulin E antibodies (IgE) binding to an allergen and then to a receptor on mast cells or basophils where it triggers the release of inflammatory chemicals such as histamine. Allergies are among the most common conditions in the world. In the developed world, about 20% of people are affected by allergic rhinitis, about 6% of people have at least one food allergy, and about 20% have atopic dermatitis at some point in time.PMC10630419
Oxidative StressHas Therapeutic Effect OnNot AvailableNot AvailablePMC13093976
Oxidative StressAssociated With?increaseNot AvailablePMC12734273
Skin CareAssociated With?Not AvailableNot AvailablePMC5651080
sneezingNot AvailableNot AvailableNot AvailablePMC6161339
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 supplyNot Available
CEDs000181Ballast water?Ballast water, taken on by ships to maintain stability and balance, often contains a diverse array of microorganisms, including bacteria, viruses, and plankton.Marine, shipping & aquaculturePubChem
CEDs000182Bilge water?Bilge water is a byproduct generated from the accumulation of water in the lowest part of a ship's hull, which may include a mixture of seawater, oil, fuel residues, and various contaminants.Marine, shipping & aquaculturePubChem
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
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
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
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
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
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
CEDs000619Manicure Pedicure?Manicure and pedicure procedures often involve the use of various synthetic chemicals, including solvents, nail polishes, and nail adhesives.Personal care & cosmeticsPubChem
CEDs000630Toys?Toys, particularly those made from synthetic materials such as plastics, can be a source of chemical contamination due to the presence of various additives and compounds used in their production.Recreation & sports surfacesPubChem
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
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
CEDs02255WaterAquatic systems & sedimentsPMC5924519 , PMC7334215
CEDs02315SeaAquatic systems & sedimentsPMC10630419
CEDs02318Dead SeaAquatic systems & sedimentsPMC11197920
CEDs02845CosmeticsPersonal care & cosmeticsPMC7334215 , PMC9798599
CEDs02874Skin Care ProductsPersonal care & cosmeticsPMC9798599 , PMC5488096
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureFumarate hydratase, mitochondrialP10173Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.233 Low confidence
Statistical Significance
6.00e-05
Supporting Reference Compounds
1
E-value
0.467095
Proline iminopeptidase structureClick to view 3D structureProline iminopeptidaseO32449Serratia marcescensPredicted (SEA)
Prediction Confidence Score
0.224
Applicability Domain
0.224 Low confidence
Statistical Significance
3.60e-04
Supporting Reference Compounds
1
E-value
2.80257
Glutamate receptor 2 structureClick to view 3D structureGlutamate receptor 2P42262HumansPredicted (SEA)
Prediction Confidence Score
0.224
Applicability Domain
0.273 Low confidence
Statistical Significance
0.0037
Supporting Reference Compounds
41
E-value
28.9599
Glutamate receptor 3 structureClick to view 3D structureGlutamate receptor 3P19492Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.217
Applicability Domain
0.273 Low confidence
Statistical Significance
0.0049
Supporting Reference Compounds
30
E-value
37.9126
Tyrosine-protein phosphatase non-receptor type 7 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 7P35236HumansPredicted (SEA)
Prediction Confidence Score
0.216
Applicability Domain
0.235 Low confidence
Statistical Significance
0.1801
Supporting Reference Compounds
130
E-value
1402.14
Heat shock 70 kDa protein 1A structureClick to view 3D structureHeat shock 70 kDa protein 1AP0DMV8HumansPredicted (SEA)
Prediction Confidence Score
0.216
Applicability Domain
0.235 Low confidence
Statistical Significance
7.00e-04
Supporting Reference Compounds
19
E-value
5.44945
Glutamate receptor 1 structureClick to view 3D structureGlutamate receptor 1P19490Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.215
Applicability Domain
0.273 Low confidence
Statistical Significance
0.0285
Supporting Reference Compounds
37
E-value
221.559
Glutamate receptor 2 structureClick to view 3D structureGlutamate receptor 2P19491Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.215
Applicability Domain
0.273 Low confidence
Statistical Significance
0.0041
Supporting Reference Compounds
34
E-value
32.0739
Dual specificity protein phosphatase 6 structureClick to view 3D structureDual specificity protein phosphatase 6Q64346Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.213
Applicability Domain
0.235 Low confidence
Statistical Significance
0.0364
Supporting Reference Compounds
53
E-value
283.293
Glutamate receptor 4 structureClick to view 3D structureGlutamate receptor 4P19493Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.211
Applicability Domain
0.273 Low confidence
Statistical Significance
0.0038
Supporting Reference Compounds
25
E-value
29.2713
Sodium/iodide cotransporter structureClick to view 3D structureSodium/iodide cotransporterQ63008Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.207
Applicability Domain
0.207 Low confidence
Statistical Significance
0.0435
Supporting Reference Compounds
1
E-value
338.411
Sodium- and chloride-dependent GABA transporter 1 structureClick to view 3D structureSodium- and chloride-dependent GABA transporter 1P30531HumansPredicted (SEA)
Prediction Confidence Score
0.207
Applicability Domain
0.224 Low confidence
Statistical Significance
0.0113
Supporting Reference Compounds
8
E-value
87.6582
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
0.204
Applicability Domain
0.235 Low confidence
Statistical Significance
0.154
Supporting Reference Compounds
108
E-value
1198.57
Hydroxycarboxylic acid receptor 2 structureClick to view 3D structureHydroxycarboxylic acid receptor 2Q8TDS4HumansPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.237 Low confidence
Statistical Significance
0.0136
Supporting Reference Compounds
21
E-value
106.264
Glutamate receptor 1 structureClick to view 3D structureGlutamate receptor 1P42261HumansPredicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.236 Low confidence
Statistical Significance
0.0188
Supporting Reference Compounds
37
E-value
146.668
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.227 Low confidence
Statistical Significance
0.7061
Supporting Reference Compounds
593
E-value
5497.09
Glutamate receptor ionotropic, kainate 1 structureClick to view 3D structureGlutamate receptor ionotropic, kainate 1P39086HumansPredicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.236 Low confidence
Statistical Significance
0.0096
Supporting Reference Compounds
31
E-value
74.9688
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.201
Applicability Domain
0.227 Low confidence
Statistical Significance
0.6808
Supporting Reference Compounds
451
E-value
5300.05
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.201
Applicability Domain
0.237 Low confidence
Statistical Significance
0.9409
Supporting Reference Compounds
1498
E-value
7324.76
MAP kinase-activated protein kinase 3 structureClick to view 3D structureMAP kinase-activated protein kinase 3Q16644HumansPredicted (SEA)
Prediction Confidence Score
0.201
Applicability Domain
0.21 Low confidence
Statistical Significance
0.7406
Supporting Reference Compounds
503
E-value
5765.59
Click to view 3D structureExtended-spectrum beta-lactamase PER-6D5HSX5Aeromonas allosaccharophilaPredicted (SEA)
Prediction Confidence Score
0.2
Applicability Domain
0.2 Low confidence
Statistical Significance
4.50e-04
Supporting Reference Compounds
1
E-value
3.50322
Click to view 3D structureADC-14 proteinQ0VTR6Acinetobacter genomosp. 3Predicted (SEA)
Prediction Confidence Score
0.2
Applicability Domain
0.2 Low confidence
Statistical Significance
4.50e-04
Supporting Reference Compounds
1
E-value
3.50322
Click to view 3D structureBeta-lactamase SHV-11Q7X575Escherichia coliPredicted (SEA)
Prediction Confidence Score
0.2
Applicability Domain
0.2 Low confidence
Statistical Significance
4.50e-04
Supporting Reference Compounds
1
E-value
3.50322
Click to view 3D structureADC-16 proteinQ0VTR8Acinetobacter genomosp. 3Predicted (SEA)
Prediction Confidence Score
0.2
Applicability Domain
0.2 Low confidence
Statistical Significance
4.50e-04
Supporting Reference Compounds
1
E-value
3.50322
Angiotensin-converting enzyme structureClick to view 3D structureAngiotensin-converting enzymeP12821HumansPredicted (SEA)
Prediction Confidence Score
0.2
Applicability Domain
0.264 Low confidence
Statistical Significance
0.1633
Supporting Reference Compounds
46
E-value
1271.12
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 LinkEctoine
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID690
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDECMDB21379
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available