Aclonifen (CED0017555)

Record Information
Version1.0
Creation Date2016-05-19 02:41:53 UTC
Update Date2026-08-18 22:01:25 UTC
SynCED IDCED0017555
Secondary Accession Numbers
  • CHEM008251
Identification
Common NameAclonifen
ClassSmall Molecule
Description
Aclonifen is an organic compound with the chemical formula C12H9ClN2O3 and an average molecular weight of 264.67 g/mol. Aclonifen belongs to the diphenylethers, a subclass of benzene and substituted derivatives within the organic compounds. This substance has been identified in or released from seven recorded sources. These sources include drinking water and water supply, specifically drinking water, as well as building and construction materials such as floors. Additionally, it is associated with electrical and electronic equipment, including communication cables or conductors, coils, cores yokes or armatures, discharge lamps, and thin magnetic films. The recorded exposure route for this compound is oral.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
2-Chloro-6-nitro-3-phenoxybenzenamineChEBI
AclonifeneChEBI
BandurChEBI
2-chloro-6-nitro-3-Phenoxy-benzenamineMeSH
AclonifenMeSH
Chemical FormulaC12H9ClN2O3
Average Molecular Mass264.670 g/mol
Monoisotopic Mass264.030 g/mol
CAS Registry Number74070-46-5
IUPAC Name2-chloro-6-nitro-3-phenoxyaniline
Traditional Nameaclonifen
SMILESNC1=C(C=CC(OC2=CC=CC=C2)=C1Cl)N(=O)=O
InChI IdentifierInChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2
InChI KeyDDBMQDADIHOWIC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylethers
Direct ParentDiphenylethers
Alternative Parents
Substituents
  • Diphenylether
  • Diaryl ether
  • Nitrobenzene
  • Phenoxy compound
  • Nitroaromatic compound
  • Phenol ether
  • Aniline or substituted anilines
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Organic nitro compound
  • C-nitro compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Ether
  • Organic oxoazanium
  • Hydrocarbon derivative
  • Organochloride
  • Organonitrogen compound
  • Organohalogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Primary amine
  • Organic zwitterion
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
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 Solubility0.01 g/LALOGPS
logP3.57ALOGPS
logP3.84ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)13.41ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area81.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity69.13 m³·mol⁻¹ChemAxon
Polarizability24.19 ųChemAxon
Number of Rings2ChemAxon
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 Spectrumsplash10-014i-0090000000-e70dbcd25a19dda95ca6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0090000000-30bbdfb0f0838757dd1cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03l9-9510000000-76fe7ac100b0e55b499eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0090000000-c2b1263cd7832a44b97aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0090000000-5dcda380e91f8cdde611Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00r6-9360000000-a905e5b23b73ff064e46Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2702.0 Log mg/kg [1500:4800]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
CEDs000013Soil?Soil serves as a critical medium for plant growth and sustains various ecological functions; however, it can become a reservoir for synthetic chemical contamination.Agriculture & land managementPMC13346503 , PMC13346503
CEDs000050Groundwater?Groundwater serves as a vital resource for drinking water and agricultural irrigation but is increasingly susceptible to contamination from synthetic chemicals.Aquatic systems & sedimentsPMC11143778
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
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
CEDs000508Coils?Coils are components used in various electrical and electronic applications, such as transformers, inductors, and motors.Electrical & Electronic EquipmentPubChem
CEDs000510Communication Cables Or Conductors?Communication cables or conductors are essential components in the transmission of data and signals in various applications, including telecommunications and networking.Electrical & Electronic EquipmentPubChem
CEDs000513Cores Yokes Or Armatures?Cores, yokes, or armatures are components commonly found in electrical devices, used to facilitate the magnetic and electrical functions within motors, transformers, and generators.Electrical & Electronic EquipmentPubChem
CEDs000514Discharge Lamps?Discharge lamps, including fluorescent and high-intensity discharge (HID) lamps, are commonly used for lighting applications due to their energy efficiency and brightness.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
CEDs000538Thin Magnetic Films?Thin magnetic films are layers of magnetic material ranging from a few nanometers to several micrometers in thickness, commonly used in applications such as magnetic sensors, data storage devices, and electronic components.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
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
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
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
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
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
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
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
CEDs00753Agricultural SoilAgriculture & land managementPMC13346503 , PMC13346503
CEDs01276Food SamplesFood, food processing & cookwarePMC13204412
CEDs02265River WaterAquatic systems & sedimentsPMC11143778
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Protoporphyrinogen oxidase, mitochondrial structureClick to view 3D structureProtoporphyrinogen oxidase, mitochondrialO24164Nicotiana tabacumPredicted (SEA)
Prediction Confidence Score
0.375
Applicability Domain
0.375
Statistical Significance
1.00e-04
Supporting Reference Compounds
1
E-value
0.778492
Arylsulfatase structureClick to view 3D structureArylsulfataseP51691Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)Predicted (SEA)
Prediction Confidence Score
0.292
Applicability Domain
0.292 Low confidence
Statistical Significance
0.0011
Supporting Reference Compounds
1
E-value
8.40772
Toll-like receptor 9 structureClick to view 3D structureToll-like receptor 9Q9NR96HumansPredicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.318
Statistical Significance
0.0096
Supporting Reference Compounds
111
E-value
74.6574
Click to view 3D structureCarboxylesteraseB3TNN2Loxostege sticticalisPredicted (SEA)
Prediction Confidence Score
0.269
Applicability Domain
0.269 Low confidence
Statistical Significance
1.20e-04
Supporting Reference Compounds
1
E-value
0.934191
Cystathionine beta-lyase MetC structureClick to view 3D structureCystathionine beta-lyase MetCP06721Escherichia coli K-12Predicted (SEA)
Prediction Confidence Score
0.264
Applicability Domain
0.264 Low confidence
Statistical Significance
0.0012
Supporting Reference Compounds
1
E-value
9.57545
Click to view 3D structurePatatin-like phospholipase domain-containing protein 6Q3TRM4Mus musculusPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.254 Low confidence
Statistical Significance
0.01
Supporting Reference Compounds
1
E-value
77.6935
Enoyl-acyl carrier reductase structureClick to view 3D structureEnoyl-acyl carrier reductaseQ6UCJ9Toxoplasma gondiiPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.372
Statistical Significance
4.60e-04
Supporting Reference Compounds
7
E-value
3.58106
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.365
Statistical Significance
0.0797
Supporting Reference Compounds
201
E-value
620.303
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.251
Applicability Domain
0.284 Low confidence
Statistical Significance
0.259
Supporting Reference Compounds
823
E-value
2016.61
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)
Prediction Confidence Score
0.249
Applicability Domain
0.365
Statistical Significance
0.0438
Supporting Reference Compounds
106
E-value
341.369
Genome polyprotein structureClick to view 3D structureGenome polyproteinP29990dengue virus type 2Predicted (SEA)
Prediction Confidence Score
0.247
Applicability Domain
0.318
Statistical Significance
0.0269
Supporting Reference Compounds
58
E-value
209.103
Sphingosine 1-phosphate receptor 4 structureClick to view 3D structureSphingosine 1-phosphate receptor 4O95977HumansPredicted (SEA)
Prediction Confidence Score
0.247
Applicability Domain
0.286 Low confidence
Statistical Significance
0.0408
Supporting Reference Compounds
117
E-value
317.858
Fibroblast growth factor receptor 1 structureClick to view 3D structureFibroblast growth factor receptor 1P11362HumansPredicted (SEA)
Prediction Confidence Score
0.245
Applicability Domain
0.263 Low confidence
Statistical Significance
0.4058
Supporting Reference Compounds
1010
E-value
3159.12
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)
Prediction Confidence Score
0.245
Applicability Domain
0.273 Low confidence
Statistical Significance
0.5685
Supporting Reference Compounds
1245
E-value
4425.88
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.286 Low confidence
Statistical Significance
0.089
Supporting Reference Compounds
166
E-value
692.547
High affinity nerve growth factor receptor structureClick to view 3D structureHigh affinity nerve growth factor receptorP04629HumansPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.263 Low confidence
Statistical Significance
0.4089
Supporting Reference Compounds
869
E-value
3183.33
BDNF/NT-3 growth factors receptor structureClick to view 3D structureBDNF/NT-3 growth factors receptorQ16620HumansPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.263 Low confidence
Statistical Significance
0.3726
Supporting Reference Compounds
721
E-value
2900.43
Sphingosine 1-phosphate receptor 1 structureClick to view 3D structureSphingosine 1-phosphate receptor 1P21453HumansPredicted (SEA)
Prediction Confidence Score
0.243
Applicability Domain
0.286 Low confidence
Statistical Significance
0.076
Supporting Reference Compounds
126
E-value
591.654
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.243
Applicability Domain
0.275 Low confidence
Statistical Significance
0.1333
Supporting Reference Compounds
296
E-value
1037.81
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.241
Applicability Domain
0.262 Low confidence
Statistical Significance
0.2129
Supporting Reference Compounds
472
E-value
1657.8
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)
Prediction Confidence Score
0.24
Applicability Domain
0.254 Low confidence
Statistical Significance
0.5032
Supporting Reference Compounds
1157
E-value
3917.22
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)
Prediction Confidence Score
0.239
Applicability Domain
0.276 Low confidence
Statistical Significance
0.1461
Supporting Reference Compounds
343
E-value
1137.77
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.275 Low confidence
Statistical Significance
0.4148
Supporting Reference Compounds
955
E-value
3229.5
Tyrosine-protein kinase Lck structureClick to view 3D structureTyrosine-protein kinase LckP06239HumansPredicted (SEA)
Prediction Confidence Score
0.237
Applicability Domain
0.246 Low confidence
Statistical Significance
0.5368
Supporting Reference Compounds
1130
E-value
4179.1
RAC-alpha serine/threonine-protein kinase structureClick to view 3D structureRAC-alpha serine/threonine-protein kinaseP31749HumansPredicted (SEA)
Prediction Confidence Score
0.237
Applicability Domain
0.246 Low confidence
Statistical Significance
0.4496
Supporting Reference Compounds
797
E-value
3500.1
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 ID137374
PubChem Compound ID92389
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available