Penconazole (CED0010049)

Record Information
Version1.0
Creation Date2016-05-19 02:36:59 UTC
Update Date2026-08-18 23:59:06 UTC
Accession NumberCHEM008063
Identification
Common NamePenconazole
ClassSmall Molecule
Description
Penconazole is an organic compound with the chemical formula C13H15Cl2N3 and an average molecular weight of 284.18 g/mol. Penconazole belongs to the halobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. Industrially, the compound is utilized as a pesticide (PMC11053673). The substance has been identified in 35 recorded sources across multiple sectors. Within the realm of agriculture and land management, it is found in pesticides. It is present in drinking water and water supply systems. In the building and construction sector, it is associated with tents or canopies, fencing, floors, ladders, stairs and ramps. It is found in household items such as watch chains and coins. Recorded sources in the food, food processing and cookware sector include the preparation of vinegar, the preparation of malt, the preparation of wine or sparkling wine, cellar tools, and molasses and treatment of molasses, among two others. Additionally, it is found in electrical and electronic equipment, including communication cables or conductors, amplifiers, antennas, auxiliary devices, cores yokes or armatures, and 13 more. Exposure to penconazole can occur through oral, inhalation, and touch routes.
Contaminant Type
  • Pesticide
Chemical Structure
Synonyms
ValueSource
1-(2,4-dichloro-beta-Propylphenethyl)-1H-1,2,4-triazoleMeSH
PenconazoleMeSH
Chemical FormulaC13H15Cl2N3
Average Molecular Mass284.180 g/mol
Monoisotopic Mass283.064 g/mol
CAS Registry Number66246-88-6
IUPAC Name1-[2-(2,4-dichlorophenyl)pentyl]-1H-1,2,4-triazole
Traditional Namepenconazole
SMILESCCCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1
InChI IdentifierInChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3
InChI KeyWKBPZYKAUNRMKP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentDichlorobenzenes
Alternative Parents
Substituents
  • 1,3-dichlorobenzene
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • 1,2,4-triazole
  • Azole
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.022 g/LALOGPS
logP4.41ALOGPS
logP4.19ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)2.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.71 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity86.79 m³·mol⁻¹ChemAxon
Polarizability28.4 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-005c-9140000000-82a796cdd68a8c1164d4Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0089-7190000000-5b2bc90d617f72bf3568Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-2900000000-57512d597f7af0a15db1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-3900000000-ecf54777b4dd88d1d188Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-08mi-9100000000-a3f6ca9faecb2304f7fbNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0ab9-7900000000-c55aaba9c77384c06c59Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-05fr-6900000000-71a489bcd9044b57fb72Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0290000000-86122fddffe65152891cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-9300000000-4bae8fdc89155a0d3bacNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-08mi-9100000000-6539835e2275d19464c1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-08mi-9100000000-42fbb924145b35e136fbNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-05fr-9700000000-e71df980e465c1b1da67Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-0920000000-d47255efba65e9b1ad7aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-4090000000-96bf728413cb88684136Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-0920000000-7b7280d1950f37a27507Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0089-7190000000-3cce356b30f6e5c3fafbNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-9300000000-2cf86aaa4e8fd654f414Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-0920000000-2016fff58660e3af5ac8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-05fr-8900000000-4995d3874570aac13a79Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0ab9-5900000000-b16a79bb1d4ee40a0ec7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-08mi-9300000000-25abb799b66508aa7820Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0ab9-9500000000-d1cac1484d7d157c5200Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0ab9-3900000000-366f88f322ee74550214Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00e9-9560000000-62e2b24b93d853017c78Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-0920000000-ed4c966d07e4075c09a7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0ab9-2900000000-bdbbbbada6d480729c7dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0090000000-be24772f17a1b377fb0cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kf-0090000000-9758963488d7b7f665e6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00xr-9320000000-c9ba9fac5fc5e91b701fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0159-9070000000-f1ee1d49a94020bb6f9aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-9060000000-d63aa2c51c8db0505cdcNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kf-9000000000-dc6707a47e45293190a2Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2348.0Log mg/kg[1300:4200]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
7PesticidesAgriculture & land managementNot Available
115Drinking waterDrinking water & water supplyNot Available
496FencingBuilding & ConstructionNot Available
497FloorsBuilding & ConstructionNot Available
498LaddersBuilding & ConstructionNot Available
500Stairs And RampsBuilding & ConstructionNot Available
503Tents Or CanopiesBuilding & ConstructionNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
513Cores Yokes Or ArmaturesElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
522Gas Filled Discharge Tubes With Gaseous CathodesElectrical & Electronic EquipmentNot Available
525Line Transmission SystemsElectrical & Electronic EquipmentNot Available
526LoudspeakersElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot Available
540X Ray TubesElectrical & Electronic EquipmentNot Available
543Cellar ToolsFood, food processing & cookwareNot Available
546Molasses And Treatment Of MolassesFood, food processing & cookwareNot Available
547Preparation Of MaltFood, food processing & cookwareNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
571CoinsHousehold itemsNot Available
577Watch ChainsHousehold itemsNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
583Anchoring EquipmentMarine, shipping & aquacultureNot Available
584BuoysMarine, shipping & aquacultureNot Available
589Life BuoysMarine, shipping & aquacultureNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
598Fertiliser DistributorsAgriculture & land managementNot Available
601Lawn MowersAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
620Card GamesRecreation & sports surfacesNot Available
622Game AccessoriesRecreation & sports surfacesNot Available
630ToysRecreation & sports surfacesNot Available
634BucklesTextiles, leather & furnishingsNot Available
635ButtonsTextiles, leather & furnishingsNot Available
640Embroidering And TuftingTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
647Multicolour DyeingTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
651Purses Money Bags WalletsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
653SewingTextiles, leather & furnishingsNot Available
654Sleeve LinksTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
661UmbrellasTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureCytochrome P450 14alpha-demethylaseA1XG20Penicillium digitatumPredicted (SEA)0.155698
Click to view 3D structureAllene oxide synthase, chloroplasticQ96242Arabidopsis thalianaPredicted (SEA)0.155698
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)505.397
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)482.276
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)251.297
Indoleamine 2,3-dioxygenase 1 structureClick to view 3D structureIndoleamine 2,3-dioxygenase 1P14902HumansPredicted (SEA)17.5161
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)290.455
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)375.078
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)167.532
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)114.283
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)77.0707
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)74.9688
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)424.123
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)279.167
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)347.519
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)248.884
Alpha-2B adrenergic receptor structureClick to view 3D structureAlpha-2B adrenergic receptorP18089HumansPredicted (SEA)123.391
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)184.347
Click to view 3D structureCorticoliberinP01143Rattus norvegicusPredicted (SEA)0.934191
Cysteine protease ATG4A structureClick to view 3D structureCysteine protease ATG4AQ8WYN0HumansPredicted (SEA)0.389246
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)172.436
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)333.273
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)238.452
Click to view 3D structureImidazoleglycerol-phosphate dehydrataseP0CO23Cryptococcus neoformans var. neoformans B-3501APredicted (SEA)0.467095
Click to view 3D structureCoenzyme A biosynthesis bifunctional protein CoaBCP9WNZ1Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)0.544945
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0256219
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 ID82796
ChEBI ID83993
PubChem Compound IDNot Available
Kegg Compound IDC18801
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References