Sethoxydim (CED0013658)

Record Information
Version1.0
Creation Date2013-04-25 07:56:54 UTC
Update Date2026-08-19 22:13:01 UTC
SynCED IDCED0013658
Secondary Accession Numbers
  • CHEM002882
  • T3D3921
Identification
Common NameSethoxydim
ClassSmall Molecule
Description
Sethoxydim is an exogenous organic compound with the formula C17H29NO3S and an average molecular weight of 327.48 g/mol. It exists as a solid at room temperature. Sethoxydim belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. The compound is recorded as being found in or released from four sources: antennas in electrical and electronic equipment, drinking water in drinking water and water supply, and fencing and floors in building and construction. The recorded exposure route for this substance is oral. Sethoxydim interacts with five recorded protein targets, which include Cytochrome P450 3A4 (CYP3A4), Cytochrome P450 2B6 (CYP2B6), Nuclear receptor subfamily 1 group I member 2 (NR1I2), C-X-C motif chemokine 10 (CXCL10), and one other protein.
Contaminant Type
  • Carbamate
  • Ether
  • Herbicide
  • Lachrymator
  • Organic Compound
  • Pesticide
  • Synthetic Compound
Chemical Structure
SynonymsNot Available
Chemical FormulaC17H29NO3S
Average Molecular Mass327.482 g/mol
Monoisotopic Mass327.187 g/mol
CAS Registry Number74051-80-2
IUPAC Name2-[(1E)-1-(ethoxyimino)butyl]-5-[2-(ethylsulfanyl)propyl]-3-hydroxycyclohex-2-en-1-one
Traditional Namesethoxydim
SMILESCCC\C(=N/OCC)C1=C(O)CC(CC(C)SCC)CC1=O
InChI IdentifierInChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,19H,5-11H2,1-4H3/b18-14+
InChI KeyCSPPKDPQLUUTND-NBVRZTHBSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclohexenones
Alternative Parents
Substituents
  • Cyclohexenone
  • Vinylogous acid
  • Oxime ether
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Enol
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.045 g/LALOGPS
logP3.89ALOGPS
logP3.96ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)4.6ChemAxon
pKa (Strongest Basic)2.17ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area58.89 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity94.32 m³·mol⁻¹ChemAxon
Polarizability38.76 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-6179000000-0e50f8202957134396f6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9131000000-ca870d1c28fdb5f545afNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9110000000-fbbd0ab40573f741cdd9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-002b-1194000000-43a0144c85f66e26d729Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0irr-3090000000-649b56dacb01210c8165Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9010000000-9be24cc3fc63f5d3a7e6Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
1566.0 Log mg/kg [880:2800]RatLD50oralpredictedNot AvailableNot Available
250.0 mg/kg-day RatNOELoralexperimentalNot AvailableECOTOX - EPA ORD
250.0 mg/kg-day RatNOELoralexperimentalNot AvailableECOTOX - EPA ORD
480.0 mg/kg-day European RabbitNOELoralexperimentalNot AvailableECOTOX - EPA ORD
160.0 mg/kg-day European RabbitNOELoralexperimentalNot AvailableECOTOX - EPA ORD
480.0 mg/kg-day European RabbitLOELoralexperimentalNot AvailableECOTOX - EPA ORD
100.0 mg/kg-day RatLOELoralexperimentalNot AvailableECOTOX - EPA ORD
40.0 mg/kg-day RatNOELoralexperimentalNot AvailableECOTOX - EPA ORD
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
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
CEDs000043Water heaters?Water heaters can be a source of synthetic chemical contamination primarily through the materials and coatings used in their construction.Appliances, HVAC & refrigerantsPubChem
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
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
CEDs000497Floors?Floors in built environments can be a significant source of synthetic chemical contamination due to the materials and finishes used in their construction.Building & ConstructionPubChem
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
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
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
CEDs000539Video Games?Video games, through their production and disposal processes, can be a source of synthetic chemical contamination.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
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
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
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
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingPubChem
CEDs000592Marine Propulsion Or Steering?Marine propulsion and steering systems often rely on various synthetic chemicals, including lubricants, fuels, and hydraulic fluids.Marine, shipping & aquaculturePubChem
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
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
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
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
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
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
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
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
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.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
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
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Transcriptional activator protein LasR structureClick to view 3D structureTranscriptional activator protein LasRP25084Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)Predicted (SEA)
Prediction Confidence Score
0.165
Applicability Domain
0.182 Low confidence
Statistical Significance
0.0546
Supporting Reference Compounds
12
E-value
424.745
Protein kinase C epsilon type structureClick to view 3D structureProtein kinase C epsilon typeQ02156HumansPredicted (SEA)
Prediction Confidence Score
0.165
Applicability Domain
0.179 Low confidence
Statistical Significance
0.8993
Supporting Reference Compounds
189
E-value
7000.82
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.165
Applicability Domain
0.175 Low confidence
Statistical Significance
0.9799
Supporting Reference Compounds
955
E-value
7628.83
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.164
Applicability Domain
0.171 Low confidence
Statistical Significance
0.9381
Supporting Reference Compounds
425
E-value
7302.88
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)
Prediction Confidence Score
0.164
Applicability Domain
0.175 Low confidence
Statistical Significance
0.9759
Supporting Reference Compounds
953
E-value
7597.46
Click to view 3D structureSynaptic vesicle glycoprotein 2AQ02563Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.19
Applicability Domain
0.19 Low confidence
Statistical Significance
0.0027
Supporting Reference Compounds
1
E-value
21.2528
L-lactate dehydrogenase B chain structureClick to view 3D structureL-lactate dehydrogenase B chainP07195HumansPredicted (SEA)
Prediction Confidence Score
0.182
Applicability Domain
0.225 Low confidence
Statistical Significance
0.0611
Supporting Reference Compounds
18
E-value
475.425
Click to view 3D structureM-phase inducer phosphatase 2P30306Mus musculusPredicted (SEA)
Prediction Confidence Score
0.181
Applicability Domain
0.2 Low confidence
Statistical Significance
0.0093
Supporting Reference Compounds
4
E-value
72.789
L-lactate dehydrogenase A chain structureClick to view 3D structureL-lactate dehydrogenase A chainP00338HumansPredicted (SEA)
Prediction Confidence Score
0.18
Applicability Domain
0.225 Low confidence
Statistical Significance
0.0764
Supporting Reference Compounds
26
E-value
594.457
HTH-type quorum-sensing regulator RhlR structureClick to view 3D structureHTH-type quorum-sensing regulator RhlRP54292Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)Predicted (SEA)
Prediction Confidence Score
0.179
Applicability Domain
0.179 Low confidence
Statistical Significance
0.014
Supporting Reference Compounds
1
E-value
108.989
Protein kinase C alpha type structureClick to view 3D structureProtein kinase C alpha typeP17252HumansPredicted (SEA)
Prediction Confidence Score
0.176
Applicability Domain
0.188 Low confidence
Statistical Significance
0.8395
Supporting Reference Compounds
258
E-value
6535.21
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)
Prediction Confidence Score
0.173
Applicability Domain
0.185 Low confidence
Statistical Significance
0.7627
Supporting Reference Compounds
182
E-value
5937.56
Interleukin-6 receptor subunit beta structureClick to view 3D structureInterleukin-6 receptor subunit betaP40189HumansPredicted (SEA)
Prediction Confidence Score
0.172
Applicability Domain
0.173 Low confidence
Statistical Significance
0.0084
Supporting Reference Compounds
2
E-value
65.6269
Platelet glycoprotein 4 structureClick to view 3D structurePlatelet glycoprotein 4P16671HumansPredicted (SEA)
Prediction Confidence Score
0.171
Applicability Domain
0.171 Low confidence
Statistical Significance
0.0105
Supporting Reference Compounds
1
E-value
81.6638
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.17
Applicability Domain
0.187 Low confidence
Statistical Significance
0.9191
Supporting Reference Compounds
541
E-value
7154.89
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.169
Applicability Domain
0.2 Low confidence
Statistical Significance
0.6629
Supporting Reference Compounds
197
E-value
5161.01
Click to view 3D structureBeta-2 adrenergic receptorQ8K4Z4Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.169
Applicability Domain
0.197 Low confidence
Statistical Significance
0.3005
Supporting Reference Compounds
48
E-value
2339.6
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.169
Applicability Domain
0.177 Low confidence
Statistical Significance
0.8549
Supporting Reference Compounds
296
E-value
6655.33
Malate dehydrogenase, mitochondrial structureClick to view 3D structureMalate dehydrogenase, mitochondrialP40926HumansPredicted (SEA)
Prediction Confidence Score
0.169
Applicability Domain
0.225 Low confidence
Statistical Significance
0.1794
Supporting Reference Compounds
13
E-value
1396.38
Proto-oncogene vav structureClick to view 3D structureProto-oncogene vavP15498HumansPredicted (SEA)
Prediction Confidence Score
0.169
Applicability Domain
0.169 Low confidence
Statistical Significance
0.001
Supporting Reference Compounds
1
E-value
8.09632
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)
Prediction Confidence Score
0.168
Applicability Domain
0.174 Low confidence
Statistical Significance
0.9794
Supporting Reference Compounds
793
E-value
7624.4
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)
Prediction Confidence Score
0.168
Applicability Domain
0.174 Low confidence
Statistical Significance
0.9899
Supporting Reference Compounds
1245
E-value
7706.68
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)
Prediction Confidence Score
0.167
Applicability Domain
0.175 Low confidence
Statistical Significance
0.9763
Supporting Reference Compounds
1103
E-value
7600.11
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)
Prediction Confidence Score
0.166
Applicability Domain
0.171 Low confidence
Statistical Significance
0.9159
Supporting Reference Compounds
200
E-value
7130.21
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.166
Applicability Domain
0.174 Low confidence
Statistical Significance
0.9939
Supporting Reference Compounds
1538
E-value
7737.43
Transient receptor potential cation channel subfamily A member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily A member 1O75762HumansKnownNot Available
Nuclear receptor subfamily 1 group I member 2 structureClick to view 3D structureNuclear receptor subfamily 1 group I member 2O75469HumansKnownNot Available
C-X-C motif chemokine 10 structureClick to view 3D structureC-X-C motif chemokine 10P02778HumansKnownNot Available
Cytochrome P450 2B6 structureClick to view 3D structureCytochrome P450 2B6P20813HumansKnownNot Available
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansKnownNot 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 ID135491830
Kegg Compound IDC18539
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available