Pretilachlor (CED0013447)

Record Information
Version1.0
Creation Date2016-05-19 02:37:48 UTC
Update Date2026-08-19 21:43:09 UTC
SynCED IDCED0013447
Secondary Accession Numbers
  • CHEM008089
Identification
Common NamePretilachlor
ClassSmall Molecule
Description
Pretilachlor is an organic compound with the chemical formula C17H26ClNO2 and an average molecular weight of 311.85 g/mol. Pretilachlor belongs to the anilides, a subclass of benzene and substituted derivatives within the organic compounds. This compound has been identified in or released from three recorded sources. These sources include antennas within electrical and electronic equipment, floors in building and construction, and other smoking requisites categorized under household cleaning and consumer products.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
PretilachlorMeSH
Chemical FormulaC17H26ClNO2
Average Molecular Mass311.850 g/mol
Monoisotopic Mass311.165 g/mol
CAS Registry Number51218-49-6
IUPAC Name2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide
Traditional Namesolnet
SMILESCCCOCCN(C(=O)CCl)C1=C(CC)C=CC=C1CC
InChI IdentifierInChI=1S/C17H26ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h7-9H,4-6,10-13H2,1-3H3
InChI KeyYLPGTOIOYRQOHV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentAnilides
Alternative Parents
Substituents
  • Anilide
  • Chloroacetamide
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Alkyl chloride
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Alkyl halide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility0.015 g/LALOGPS
logP4.3ALOGPS
logP4.36ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)16.77ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.54 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity88.39 m³·mol⁻¹ChemAxon
Polarizability34.68 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 Spectrumsplash10-000l-4290000000-2b2ea63c9610fff9bcfaNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-3ee541c566eda3a2f1c1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0590000000-e22fc5c0d1753600d077Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0091000000-6bbababd0e3845db126cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-002b-0900000000-1ca224c5ed594072509eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0fba-0930000000-74d702c0c8ebbea44d3dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001j-1900000000-b4c4614bd83a01f236b1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-2059000000-96bcba985f1dd3ea3d83Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9541000000-ec4d0636328fe6999d1eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-6900000000-a7865f9fd9e98d406a87Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-1049000000-b4d2b9a8b43cdbea847bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0229-4292000000-e120bf436ab415424f47Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00dl-8980000000-cbd045bf5348ea84fcdeNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2498.0 Log mg/kg [1400:4400]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
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 & ConstructionNot 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
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 EquipmentNot 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
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsNot Available
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 productsNot 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
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementNot Available
CEDs000597Chemosterilants?Chemosterilants are synthetic chemicals designed to induce sterility in target pest populations, thereby controlling their reproduction and mitigating damage to crops.Agriculture & land managementNot Available
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 managementNot Available
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementNot Available
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 managementNot Available
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 managementNot Available
CEDs000604Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.Agriculture & land managementNot Available
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementNot Available
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementNot Available
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 managementNot Available
CEDs000608Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.Agriculture & land managementNot Available
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsNot Available
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 surfacesNot Available
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsNot Available
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 & furnishingsNot Available
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 & furnishingsNot Available
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 & AerospaceNot Available
CEDs000673Unmanned Aerial Vehicles?Unmanned Aerial Vehicles (UAVs), commonly known as drones, utilize various synthetic chemicals in their manufacturing, operation, and maintenance processes.Aviation & AerospaceNot Available
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 managementNot Available
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementNot Available
CEDs000684Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.Building & ConstructionNot 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
CEDs000705Bookbinding?Bookbinding involves the use of various synthetic chemicals, including adhesives, inks, and coatings, which can contribute to environmental contamination.Paper, pulp & fiber productsNot Available
CEDs000707Books?Books can be a source of synthetic chemical contamination due to the use of various chemicals in their production and preservation processes.Paper, pulp & fiber productsNot Available
CEDs000723Newspapers?Newspapers are printed on paper that may contain various synthetic chemicals, including inks, dyes, and coatings used in the printing process.Paper, pulp & fiber productsNot Available
CEDs000729Stamps?Stamps, particularly those produced using synthetic inks and adhesives, can contribute to chemical contamination when disposed of improperly.Paper, pulp & fiber productsNot 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
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsNot 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
E3 ubiquitin-protein ligase RNF4 structureClick to view 3D structureE3 ubiquitin-protein ligase RNF4P78317HumansPredicted (SEA)
Prediction Confidence Score
0.321
Applicability Domain
0.321
Statistical Significance
8.90e-04
Supporting Reference Compounds
1
E-value
6.92858
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.311
Applicability Domain
0.417
Statistical Significance
0.0071
Supporting Reference Compounds
296
E-value
55.6622
Tyrosine-protein kinase JAK2 structureClick to view 3D structureTyrosine-protein kinase JAK2O60674HumansPredicted (SEA)
Prediction Confidence Score
0.294
Applicability Domain
0.417
Statistical Significance
0.1396
Supporting Reference Compounds
1022
E-value
1087.01
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)
Prediction Confidence Score
0.27
Applicability Domain
0.34
Statistical Significance
0.0295
Supporting Reference Compounds
166
E-value
229.577
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)
Prediction Confidence Score
0.269
Applicability Domain
0.305
Statistical Significance
0.0774
Supporting Reference Compounds
385
E-value
602.631
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)
Prediction Confidence Score
0.269
Applicability Domain
0.305
Statistical Significance
0.0728
Supporting Reference Compounds
373
E-value
566.664
Folliculin-interacting protein 1 structureClick to view 3D structureFolliculin-interacting protein 1Q8TF40HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.267 Low confidence
Statistical Significance
3.40e-04
Supporting Reference Compounds
1
E-value
2.64687
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.266
Applicability Domain
0.305
Statistical Significance
0.1364
Supporting Reference Compounds
562
E-value
1061.94
Click to view 3D structureSigma non-opioid intracellular receptor 1Q9R0C9Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.305
Statistical Significance
0.0672
Supporting Reference Compounds
207
E-value
522.991
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthaseQ4QKG6Haemophilus influenzae (strain 86-028NP)Predicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.255 Low confidence
Statistical Significance
0.0012
Supporting Reference Compounds
2
E-value
9.03051
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.243
Applicability Domain
0.305
Statistical Significance
0.0821
Supporting Reference Compounds
203
E-value
639.064
Click to view 3D structureD(2) dopamine receptorP61169RatPredicted (SEA)
Prediction Confidence Score
0.243
Applicability Domain
0.259 Low confidence
Statistical Significance
0.2092
Supporting Reference Compounds
528
E-value
1628.92
Sodium channel protein type 5 subunit alpha structureClick to view 3D structureSodium channel protein type 5 subunit alphaQ14524HumansPredicted (SEA)
Prediction Confidence Score
0.239
Applicability Domain
0.259 Low confidence
Statistical Significance
0.0805
Supporting Reference Compounds
139
E-value
626.842
Click to view 3D structureLeukotriene B4 receptor 2Q9JJL9Mus musculusPredicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.238 Low confidence
Statistical Significance
0.0066
Supporting Reference Compounds
1
E-value
51.2248
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.259 Low confidence
Statistical Significance
0.0378
Supporting Reference Compounds
98
E-value
294.426
Chloride intracellular channel protein 1 structureClick to view 3D structureChloride intracellular channel protein 1O00299HumansPredicted (SEA)
Prediction Confidence Score
0.237
Applicability Domain
0.237 Low confidence
Statistical Significance
0.0042
Supporting Reference Compounds
1
E-value
32.7745
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.237
Applicability Domain
0.259 Low confidence
Statistical Significance
0.419
Supporting Reference Compounds
955
E-value
3261.88
Click to view 3D structureCholinesteraseP81908Equus caballusPredicted (SEA)
Prediction Confidence Score
0.237
Applicability Domain
0.274 Low confidence
Statistical Significance
0.1481
Supporting Reference Compounds
201
E-value
1153.02
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)
Prediction Confidence Score
0.236
Applicability Domain
0.25 Low confidence
Statistical Significance
0.397
Supporting Reference Compounds
953
E-value
3091.0
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)
Prediction Confidence Score
0.235
Applicability Domain
0.264 Low confidence
Statistical Significance
0.104
Supporting Reference Compounds
215
E-value
809.943
Click to view 3D structureAcidic phospholipase A2 CM-IP00602Naja mossambicaPredicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.233 Low confidence
Statistical Significance
0.0105
Supporting Reference Compounds
1
E-value
82.0531
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.255 Low confidence
Statistical Significance
0.2019
Supporting Reference Compounds
297
E-value
1572.09
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.255 Low confidence
Statistical Significance
0.2185
Supporting Reference Compounds
310
E-value
1701.24
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.232
Applicability Domain
0.259 Low confidence
Statistical Significance
0.4426
Supporting Reference Compounds
823
E-value
3445.84
Click to view 3D structurePancreatic alpha-amylaseP00689Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.232
Applicability Domain
0.255 Low confidence
Statistical Significance
0.0031
Supporting Reference Compounds
2
E-value
24.5225
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0256769
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 ID82747
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDC14517
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available