Triticonazole (CHEM003509)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (16)XML
Record Information
Version1.0
Creation Date2014-08-29 06:51:46 UTC
Update Date2016-11-09 01:09:09 UTC
Accession NumberCHEM003509
Identification
Common NameTriticonazole
ClassSmall Molecule
DescriptionTriticonazole is a seed treatment fungicide for the control of common bunt, loose smut and covered smut on barley, oats and wheat by inhibiting sterol demethylation.
Contaminant Sources
  • My Exposome Chemicals
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Fungicide
  • Organic Compound
  • Organochloride
  • Pesticide
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(1Rs)-(e)-5-((4-Chlorophenyl)methylene)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentan-1-olMeSH
Chemical FormulaC17H20ClN3O
Average Molecular Mass317.813 g/mol
Monoisotopic Mass317.129 g/mol
CAS Registry Number131983-72-7
IUPAC Name5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentan-1-ol
Traditional Name5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
SMILESCC1(C)CCC(=CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1
InChI IdentifierInChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3
InChI KeyPPDBOQMNKNNODG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentChlorobenzenes
Alternative Parents
Substituents
  • Chlorobenzene
  • Aryl chloride
  • Aryl halide
  • Cyclopentanol
  • Azole
  • Heteroaromatic compound
  • Cyclic alcohol
  • 1,2,4-triazole
  • Tertiary alcohol
  • Azacycle
  • Organoheterocyclic compound
  • Organochloride
  • Organohalogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
Pathways
NameSMPDB LinkKEGG Link
Steroid BiosynthesisSMP00023 map00100
Retinol MetabolismSMP00074 map00830
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.035 g/LALOGPS
logP3.46ALOGPS
logP3.35ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)13.33ChemAxon
pKa (Strongest Basic)2.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.94 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity100.35 m³·mol⁻¹ChemAxon
Polarizability33.48 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1019000000-cc045d670235fec851e6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0090000000-26707df997535ec57bcdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9300000000-1cbb9ed860f0d7f42ef8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9002000000-370eaeca40ca8ec94edfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9012000000-bce3b31423022663e784Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-0b9df053e0d2e8f6d514Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesOral (rat) LD50: >2000 mg/kg Dermal (rat) LD50: >2000 mg/kg Inhalation (rat) LC50: >1.4 mg/l/4h
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not listed by IARC.
Uses/SourcesThis is a man-made compound that is used as a pesticide.
Minimum Risk LevelNot Available
Health EffectsTriticonazole may cause irritation of eyes, skin, respiratory tract and lung injury. It can also cause burns of the esophagus or gastrointestinal tract. In animals (rat, mouse, rabbit and dog), some subchronic and chronic feeding studies show that triticonazole caused adrenal and liver toxicity. It caused some developmental, reproductive toxicity and maternal toxicity in rats and rabbits. Triticonazole was neither genotoxic nor carcinogenic and the U.S. Environmental Protection Agency (U.S. EPA) classified triticonazole as “not likely to be carcinogenic to humans.”
SymptomsSymptoms include headache, dizziness, weakness, and nausea.
TreatmentFor oral exposure, the gastric lavage can be used to remove some of the ingested triticonazole in conscious patients who still have airway protective reflexes and not intubated. Be aware of the potential complications of bleeding or perforation of esophageal or gastrointestinal tract. Activated charcoal can also be used to bind triticonazole and decrease its absorption. Drinking water or water may be of benefit too as soon as ingestion for immediate dilution. (1)
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0259283
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 ID26461628
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available