Imibenconazole (CHEM008312)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:43:28 UTC
Update Date2026-03-26 21:15:22 UTC
Accession NumberCHEM008312
Identification
Common NameImibenconazole
ClassSmall Molecule
DescriptionA member of the class of imidothioates that is the S-4-chlorobenzyl thioester of N-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanimidothioic acid. Used to control a range of fungal diseases affecting fruit, vegetables, turf and ornamentals. It has a low mammalian toxicity and shows a moderate level of toxicity to fish, daphnia and earthworms but is relatively non-toxic to honey bees, birds and algae.
Contaminant Sources
  • My Exposome Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(4-Chlorophenyl)methyl N-(2,4-dichlorophenyl)-1H-1,2,4-triazole-1-ethanimidothioateChEBI
4-Chlorobenzyl N-2,4-dichlorophenyl-2-(1H-1,2,4-triazol-1-yl)thioacetamidateChEBI
(4-Chlorophenyl)methyl N-(2,4-dichlorophenyl)-1H-1,2,4-triazole-1-ethanimidothioic acidGenerator
4-Chlorobenzyl N-2,4-dichlorophenyl-2-(1H-1,2,4-triazol-1-yl)thioacetamidic acidGenerator
(4-Chlorophenyl)methyl N-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanimidothioic acidGenerator
Chemical FormulaC17H13Cl3N4S
Average Molecular Mass411.730 g/mol
Monoisotopic Mass409.993 g/mol
CAS Registry Number86598-92-7
IUPAC Name1-{[(4-chlorophenyl)methyl]sulfanyl}-N-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-imine
Traditional Name1-{[(4-chlorophenyl)methyl]sulfanyl}-N-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanimine
SMILESClC1=CC=C(CSC(CN2C=NC=N2)=NC2=C(Cl)C=C(Cl)C=C2)C=C1
InChI IdentifierInChI=1S/C17H13Cl3N4S/c18-13-3-1-12(2-4-13)9-25-17(8-24-11-21-10-22-24)23-16-6-5-14(19)7-15(16)20/h1-7,10-11H,8-9H2
InChI KeyAGKSTYPVMZODRV-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 chloride
  • Aryl halide
  • Azole
  • Heteroaromatic compound
  • 1,2,4-triazole
  • Imidothioester
  • Azacycle
  • Organoheterocyclic compound
  • Imidothioic acid or derivatives
  • Organic 1,3-dipolar compound
  • Sulfenyl compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organohalogen compound
  • Organopnictogen compound
  • Organochloride
  • Organonitrogen compound
  • Organosulfur compound
  • Hydrocarbon derivative
  • Organic nitrogen 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
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0052 g/LALOGPS
logP4.95ALOGPS
logP5.69ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity119.11 m³·mol⁻¹ChemAxon
Polarizability39.75 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0020900000-5d1d7a66d473920cf917Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zfr-2391000000-2a4f47e17d6d01720065Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-5942000000-2a94452e84d5d894a392Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0910300000-1e2d8dd79952e713226aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0290100000-40caee0367d064e82e2dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-2690000000-919f12179ac1f5ef9532Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
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 ID81767
PubChem Compound ID93483
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=22289359