Ethanamine, 2-chloro-N,N-diethyl- (CED0122786)

Record Information
Version1.0
Creation Date2026-04-03 10:56:42 UTC
Update Date2026-08-23 07:12:10 UTC
SynCED IDCED0122786
Secondary Accession Numbers
  • CHEM063842
Identification
Common NameEthanamine, 2-chloro-N,N-diethyl-
ClassSmall Molecule
Description
Ethanamine, 2-chloro-N,N-diethyl- is an organic nitrogen compound with the chemical formula C6H14Cl1N1 and an average molecular weight of 135.64 g/mol. Ethanamine, 2-chloro-N,N-diethyl- belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. The compound is identified as being found in or released from seven recorded sources across various categories. Within food, food processing and cookware, it is associated with the preparation of wort, the preparation of wine or sparkling wine, and fermentation processes for beer. In the realm of household cleaning and consumer products, it is found in soap detergents and perfumes within detergents and soaps. Additionally, it is linked to electrical and electronic equipment, specifically appearing in antennas and gas filled discharge tubes with solid cathode.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC6H14Cl1N1
Average Molecular Mass135.640 g/mol
Monoisotopic Mass135.081 g/mol
CAS Registry Number100-35-6
IUPAC Name(2-chloroethyl)diethylamine
Traditional NameN,N-diethyl-2-chloroethylamine
SMILESCCN(CC)CCCl
InChI IdentifierInChI=1S/C6H14ClN/c1-3-8(4-2)6-5-7/h3-6H2,1-2H3
InChI KeyYMDNODNLFSHHCV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentTrialkylamines
Alternative Parents
Substituents
  • Tertiary aliphatic amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility51.5 g/LALOGPS
logP1.7ALOGPS
logP1.57ChemAxon
logS-0.42ALOGPS
pKa (Strongest Basic)8.46ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity38.83 m³·mol⁻¹ChemAxon
Polarizability15.64 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
48.0 Log mg/kg [30:85]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 EffectRelationshipDirectionReference
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 managementNot Available
CEDs000506Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.Electrical & Electronic EquipmentNot Available
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 EquipmentNot Available
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentNot Available
CEDs000523Gas Filled Discharge Tubes With Solid Cathode?Gas Filled Discharge Tubes with Solid Cathodes are electrical components that facilitate the flow of current by ionizing gas within a sealed tube.Electrical & Electronic EquipmentNot Available
CEDs000544Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.Food, food processing & cookwareNot Available
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 & cookwareNot Available
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 & cookwareNot Available
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 & cookwareNot Available
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 productsNot Available
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 productsNot Available
CEDs000581Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.Industrial manufacturing & chemical processingNot Available
CEDs000584Buoys?Buoys, often used for navigation and marine monitoring, can be sources of synthetic chemical contamination due to the materials and coatings employed in their construction.Marine, shipping & aquacultureNot Available
CEDs000592Marine Propulsion Or Steering?Marine propulsion and steering systems often rely on various synthetic chemicals, including lubricants, fuels, and hydraulic fluids.Marine, shipping & aquacultureNot Available
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsNot Available
CEDs000638Decorating Textiles?Decorating textiles often involves the use of synthetic chemicals such as dyes, finishes, and coatings.Textiles, leather & furnishingsNot Available
CEDs000645Inorganic Fibres?Inorganic fibres, such as asbestos, glass wool, and ceramic fibres, are used in various applications due to their thermal resistance, strength, and durability.Textiles, leather & furnishingsNot Available
CEDs000658Touch Fasteners?Touch fasteners, commonly known as hook-and-loop fasteners, are composed of synthetic materials such as nylon or polyester.Textiles, leather & furnishingsNot Available
CEDs000669PFAS Fire Fighting Foam?PFAS fire fighting foam refers to a class of synthetic foams containing per- and polyfluoroalkyl substances (PFAS), which are designed to suppress flammable liquid fires.Fire suppression systems & agentsNot Available
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementNot Available
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionNot Available
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 processingNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
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 productsNot Available
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 & biosolidsNot Available
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.245
Applicability Domain
0.256 Low confidence
Statistical Significance
0.2499
Supporting Reference Compounds
562
E-value
1945.3
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)
Prediction Confidence Score
0.243
Applicability Domain
0.257 Low confidence
Statistical Significance
0.2123
Supporting Reference Compounds
536
E-value
1653.05
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)
Prediction Confidence Score
0.239
Applicability Domain
0.256 Low confidence
Statistical Significance
0.2089
Supporting Reference Compounds
373
E-value
1626.04
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)
Prediction Confidence Score
0.237
Applicability Domain
0.256 Low confidence
Statistical Significance
0.2369
Supporting Reference Compounds
385
E-value
1844.25
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.235
Applicability Domain
0.256 Low confidence
Statistical Significance
0.0424
Supporting Reference Compounds
98
E-value
329.769
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)
Prediction Confidence Score
0.232
Applicability Domain
0.256 Low confidence
Statistical Significance
0.2255
Supporting Reference Compounds
310
E-value
1755.73
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)
Prediction Confidence Score
0.232
Applicability Domain
0.256 Low confidence
Statistical Significance
0.2105
Supporting Reference Compounds
297
E-value
1638.49
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)
Prediction Confidence Score
0.227
Applicability Domain
0.256 Low confidence
Statistical Significance
0.4865
Supporting Reference Compounds
861
E-value
3787.29
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.222
Applicability Domain
0.256 Low confidence
Statistical Significance
0.5878
Supporting Reference Compounds
955
E-value
4576.29
Click to view 3D structurePancreatic alpha-amylaseP00689Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.22
Applicability Domain
0.237 Low confidence
Statistical Significance
0.0057
Supporting Reference Compounds
2
E-value
44.4519
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.218
Applicability Domain
0.256 Low confidence
Statistical Significance
0.606
Supporting Reference Compounds
823
E-value
4717.9
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)
Prediction Confidence Score
0.218
Applicability Domain
0.256 Low confidence
Statistical Significance
0.5871
Supporting Reference Compounds
686
E-value
4570.76
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)
Prediction Confidence Score
0.214
Applicability Domain
0.25 Low confidence
Statistical Significance
0.5089
Supporting Reference Compounds
487
E-value
3961.9
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.211
Applicability Domain
0.25 Low confidence
Statistical Significance
0.6141
Supporting Reference Compounds
506
E-value
4780.56
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)
Prediction Confidence Score
0.209
Applicability Domain
0.256 Low confidence
Statistical Significance
0.4306
Supporting Reference Compounds
266
E-value
3351.88
Click to view 3D structureSigma non-opioid intracellular receptor 1Q9R0C9Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.205
Applicability Domain
0.222 Low confidence
Statistical Significance
0.2963
Supporting Reference Compounds
207
E-value
2306.59
Gasdermin-D structureClick to view 3D structureGasdermin-DP57764HumansPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.208 Low confidence
Statistical Significance
1.30e-04
Supporting Reference Compounds
2
E-value
1.01204
Gasdermin-D structureClick to view 3D structureGasdermin-DQ9D8T2Mus musculusPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.208 Low confidence
Statistical Significance
1.30e-04
Supporting Reference Compounds
2
E-value
1.01204
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.222 Low confidence
Statistical Significance
0.7997
Supporting Reference Compounds
1103
E-value
6225.99
Click to view 3D structureCarbamate kinaseO97438Giardia intestinalisPredicted (SEA)
Prediction Confidence Score
0.2
Applicability Domain
0.2 Low confidence
Statistical Significance
1.20e-04
Supporting Reference Compounds
1
E-value
0.934191
Alpha-2C adrenergic receptor structureClick to view 3D structureAlpha-2C adrenergic receptorP18825HumansPredicted (SEA)
Prediction Confidence Score
0.2
Applicability Domain
0.25 Low confidence
Statistical Significance
0.6036
Supporting Reference Compounds
386
E-value
4699.29
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.196
Applicability Domain
0.25 Low confidence
Statistical Significance
0.7812
Supporting Reference Compounds
593
E-value
6081.81
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.193
Applicability Domain
0.25 Low confidence
Statistical Significance
0.9603
Supporting Reference Compounds
1498
E-value
7476.02
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)
Prediction Confidence Score
0.193
Applicability Domain
0.25 Low confidence
Statistical Significance
0.9283
Supporting Reference Compounds
1301
E-value
7227.13
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)
Prediction Confidence Score
0.192
Applicability Domain
0.25 Low confidence
Statistical Significance
0.9494
Supporting Reference Compounds
1130
E-value
7390.69
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available