Diethylcarbamazine (CED0005235)

Record Information
Version1.0
Creation Date2016-05-25 18:22:26 UTC
Update Date2026-08-18 03:07:30 UTC
SynCED IDCED0005235
Secondary Accession Numbers
  • CHEM022165
Identification
Common NameDiethylcarbamazine
ClassSmall Molecule
Description
Diethylcarbamazine is an organic compound with the chemical formula C10H21N3O and an average molecular weight of 199.29 g/mol. Diethylcarbamazine belongs to the piperazines, a subclass of diazinanes within the organic compounds. This compound is associated with 11 recorded sources. Within healthcare, pharmaceuticals, and veterinary products, it is used as an anthelmintic. Other recorded sources include food, food processing, and cookware, specifically in food preservation and the processing of meats. It is also found in household cleaning and consumer products, such as tobacco smoke filters and perfumes within soaps and detergents. Additionally, it is released from electrical and electronic equipment, including antennas, electrodes, electric switches, conductors or conductive bodies characterised by the conductive materials, and adjustable resistors. The recorded exposure route for diethylcarbamazine is oral. Regarding its biological activity, the compound has two recorded protein targets. It acts as an inhibitor of Prostaglandin G/H synthase 1 (PTGS1) and Polyunsaturated fatty acid 5-lipoxygenase (ALOX5).
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
N,N-Diethyl-4-methyl-1-piperazinecarboxamideKegg
CaminKegg
CarbamazineHMDB
CarbilazineHMDB
Diethyl carbamazineHMDB
Ditrazine baseHMDB
EthodrylHMDB
Diethylcarbamazine L-tartrate (1:1)HMDB
Diethylcarbamazine phosphate (1:1)HMDB
Maleate, diethylcarbamazineHMDB
Monohydrochloride, diethylcarbamazineHMDB
Citrate, diethylcarbamazineHMDB
Diethylcarbamazine citrate (1:1)HMDB
Diethylcarbamazine maleateHMDB
Diethylcarbamazine citrate (1:2)HMDB
HetrazanHMDB
LoxuranHMDB
NotezineHMDB
Aventis brand OF diethylcarbamazine citrateHMDB
Diethylcarbamazine citrateHMDB
Diethylcarbamazine monohydrochlorideHMDB
N,N-Diethyl-4-methylpiperazine-1-carboxamideHMDB
Chemical FormulaC10H21N3O
Average Molecular Mass199.293 g/mol
Monoisotopic Mass199.168 g/mol
CAS Registry Number90-89-1
IUPAC NameN,N-diethyl-4-methylpiperazine-1-carboxamide
Traditional Namediethylcarbamazine
SMILESCCN(CC)C(=O)N1CCN(C)CC1
InChI IdentifierInChI=1S/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3
InChI KeyRCKMWOKWVGPNJF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as piperazine carboxamides. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxamide group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazinanes
Sub ClassPiperazines
Direct ParentPiperazine carboxamides
Alternative Parents
Substituents
  • Piperazine-1-carboxamide
  • N-alkylpiperazine
  • N-methylpiperazine
  • Carbonic acid derivative
  • Tertiary amine
  • Tertiary aliphatic amine
  • Urea
  • Azacycle
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen 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 EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility236 g/LALOGPS
logP0.9ALOGPS
logP0.092ChemAxon
logS0.07ALOGPS
pKa (Strongest Basic)6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.79 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity58.28 m³·mol⁻¹ChemAxon
Polarizability22.89 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 Spectrumsplash10-00fs-9300000000-f87d8f7a7093cd53de37Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0390000000-fb2f511bb10a59cf55d8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-3930000000-b94c57e64ca4303b107dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0abc-9100000000-94a0429a897ad38f732dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-1900000000-2f217777d3060fd33f49Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-006t-6900000000-6ac8fbc88d985011c6a6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-006w-9300000000-8e1c6ac7b78a1bcf9679Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0790000000-8fb62c7b0195ab78893dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-2920000000-ec7fafc5005fd9466879Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00dj-9100000000-5156d0e0bfd809a9cf93Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-1900000000-77e51c3f47e62acab579Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9400000000-bd14aea3d467b0210f5dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0005-9100000000-3f99905370a9ac969445Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
996.0 Log mg/kg [560:1800]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
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
CEDs000386Anthelmintics?Anthelmintics are synthetic chemicals used to treat parasitic infections caused by helminths, including worms such as nematodes and cestodes.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000504Adjustable Resistors?Adjustable resistors, commonly used in various electronic devices, can contribute to synthetic chemical contamination through the materials and substances used in their manufacturing and disposal.Electrical & Electronic EquipmentPubChem
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 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
CEDs000517Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.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
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
CEDs000552Processing Meats?Processing meats can lead to synthetic chemical contamination primarily through the use of additives and preservatives.Food, food processing & cookwarePubChem
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsPubChem
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
CEDs000579Manufacture Of Iron Or Steel?The manufacture of iron or steel involves various processes, including smelting, refining, and alloying, which can result in the release of synthetic chemicals and contaminants.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
CEDs000598Fertiliser Distributors?Fertiliser distributors play a critical role in the supply of synthetic fertilizers, which are widely used to enhance soil fertility and crop yield.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
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
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.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
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
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
CEDs000653Sewing?Sewing processes often involve the use of various synthetic chemicals, which can become sources of contamination in the environment.Textiles, leather & furnishingsPubChem
CEDs000671Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.Aviation & AerospacePubChem
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
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
CEDs000692Silica Free Oxide Glass?Silica Free Oxide Glass is a type of glass that is produced using alternative materials to traditional silica-based formulations.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
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.Paper, pulp & fiber 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
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
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
Pathways
1 pathwayPathway Source: PathBank
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Mitogen-activated protein kinase 1 structureClick to view 3D structureMitogen-activated protein kinase 1P28482HumansPredicted (SEA)
Prediction Confidence Score
0.264
Applicability Domain
0.306
Statistical Significance
0.2191
Supporting Reference Compounds
763
E-value
1705.44
Gasdermin-D structureClick to view 3D structureGasdermin-DP57764HumansPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.267 Low confidence
Statistical Significance
4.00e-05
Supporting Reference Compounds
2
E-value
0.311397
Gasdermin-D structureClick to view 3D structureGasdermin-DQ9D8T2Mus musculusPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.267 Low confidence
Statistical Significance
4.00e-05
Supporting Reference Compounds
2
E-value
0.311397
Leukotriene A-4 hydrolase structureClick to view 3D structureLeukotriene A-4 hydrolaseP09960HumansPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.306
Statistical Significance
0.0297
Supporting Reference Compounds
51
E-value
231.368
Proto-oncogene tyrosine-protein kinase Src structureClick to view 3D structureProto-oncogene tyrosine-protein kinase SrcP12931HumansPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.306
Statistical Significance
0.2874
Supporting Reference Compounds
1158
E-value
2237.39
Guanine nucleotide-binding protein G(i) subunit alpha-1 structureClick to view 3D structureGuanine nucleotide-binding protein G(i) subunit alpha-1P63096HumansPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.31
Statistical Significance
8.20e-04
Supporting Reference Compounds
2
E-value
6.38364
Click to view 3D structureCarbamate kinaseO97438Giardia intestinalisPredicted (SEA)
Prediction Confidence Score
0.258
Applicability Domain
0.258 Low confidence
Statistical Significance
5.00e-05
Supporting Reference Compounds
1
E-value
0.389246
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)
Prediction Confidence Score
0.257
Applicability Domain
0.267 Low confidence
Statistical Significance
0.1754
Supporting Reference Compounds
527
E-value
1365.16
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.267 Low confidence
Statistical Significance
0.088
Supporting Reference Compounds
297
E-value
684.84
Dual specificity protein phosphatase 3 structureClick to view 3D structureDual specificity protein phosphatase 3P51452HumansPredicted (SEA)
Prediction Confidence Score
0.247
Applicability Domain
0.295 Low confidence
Statistical Significance
0.0431
Supporting Reference Compounds
147
E-value
335.764
Cathepsin K structureClick to view 3D structureCathepsin KP43235HumansPredicted (SEA)
Prediction Confidence Score
0.246
Applicability Domain
0.306
Statistical Significance
0.0691
Supporting Reference Compounds
129
E-value
538.016
Histamine H1 receptor structureClick to view 3D structureHistamine H1 receptorP35367HumansPredicted (SEA)
Prediction Confidence Score
0.245
Applicability Domain
0.277 Low confidence
Statistical Significance
0.2293
Supporting Reference Compounds
507
E-value
1785.39
Substance-P receptor structureClick to view 3D structureSubstance-P receptorP25103HumansPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.372
Statistical Significance
0.098
Supporting Reference Compounds
122
E-value
763.312
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)
Prediction Confidence Score
0.24
Applicability Domain
0.267 Low confidence
Statistical Significance
0.2916
Supporting Reference Compounds
532
E-value
2270.24
DNA dC->dU-editing enzyme APOBEC-3G structureClick to view 3D structureDNA dC->dU-editing enzyme APOBEC-3GQ9HC16HumansPredicted (SEA)
Prediction Confidence Score
0.239
Applicability Domain
0.295 Low confidence
Statistical Significance
0.011
Supporting Reference Compounds
76
E-value
85.4006
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)
Prediction Confidence Score
0.236
Applicability Domain
0.258 Low confidence
Statistical Significance
0.4311
Supporting Reference Compounds
1103
E-value
3356.0
Histamine H2 receptor structureClick to view 3D structureHistamine H2 receptorP25021HumansPredicted (SEA)
Prediction Confidence Score
0.236
Applicability Domain
0.277 Low confidence
Statistical Significance
0.1626
Supporting Reference Compounds
256
E-value
1265.75
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.235
Applicability Domain
0.245 Low confidence
Statistical Significance
0.4382
Supporting Reference Compounds
955
E-value
3411.43
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)
Prediction Confidence Score
0.234
Applicability Domain
0.258 Low confidence
Statistical Significance
0.4038
Supporting Reference Compounds
861
E-value
3143.32
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)
Prediction Confidence Score
0.234
Applicability Domain
0.258 Low confidence
Statistical Significance
0.2811
Supporting Reference Compounds
536
E-value
2188.34
D(4) dopamine receptor structureClick to view 3D structureD(4) dopamine receptorP21917HumansPredicted (SEA)
Prediction Confidence Score
0.234
Applicability Domain
0.258 Low confidence
Statistical Significance
0.3163
Supporting Reference Compounds
524
E-value
2462.6
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)
Prediction Confidence Score
0.232
Applicability Domain
0.267 Low confidence
Statistical Significance
0.2708
Supporting Reference Compounds
427
E-value
2108.23
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.231
Applicability Domain
0.267 Low confidence
Statistical Significance
0.751
Supporting Reference Compounds
1498
E-value
5846.71
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.231
Applicability Domain
0.245 Low confidence
Statistical Significance
0.4516
Supporting Reference Compounds
823
E-value
3516.06
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)
Prediction Confidence Score
0.231
Applicability Domain
0.245 Low confidence
Statistical Significance
0.4469
Supporting Reference Compounds
953
E-value
3479.08
Concentrations
Not Available
External Links
DrugBank IDDB00711
HMDB IDHMDB0014849
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkDiethylcarbamazine
Chemspider ID2944
ChEBI ID129569
PubChem Compound ID3052
Kegg Compound IDC07968
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available