Clofencet-potassium (CHEM017427)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:20:05 UTC
Update Date2016-11-09 01:15:35 UTC
Accession NumberCHEM017427
Identification
Common NameClofencet-potassium
ClassSmall Molecule
DescriptionA potassium salt resulting from the reaction of equimolar amounts of clofencet and potassium hydroxide. It is used as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Clofencet potassiumChEBI
Clofencet potassium saltChEBI
Potassium 2-(4-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxo-4-pyridazinecarboxylateChEBI
Potassium 2-(4-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxopyridazine-4-carboxylateChEBI
Potassium 2-(p-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxo-4-pyridazinecarboxylateChEBI
Potassium 2-(p-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxopyridazine-4-carboxylateChEBI
Potassium 2-(p-chlorophenyl)-3-ethyl-5-oxo-2,5-dihydropyridazine-4-carboxylateChEBI
Potassium 2-(4-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxo-4-pyridazinecarboxylic acidGenerator
Potassium 2-(4-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxopyridazine-4-carboxylic acidGenerator
Potassium 2-(p-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxo-4-pyridazinecarboxylic acidGenerator
Potassium 2-(p-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxopyridazine-4-carboxylic acidGenerator
Potassium 2-(p-chlorophenyl)-3-ethyl-5-oxo-2,5-dihydropyridazine-4-carboxylic acidGenerator
Chemical FormulaC13H10ClKN2O3
Average Molecular Mass316.780 g/mol
Monoisotopic Mass316.002 g/mol
CAS Registry Number82697-71-0
IUPAC Namepotassium 2-(4-chlorophenyl)-3-ethyl-5-oxo-2,5-dihydropyridazine-4-carboxylate
Traditional Namepotassium 2-(4-chlorophenyl)-3-ethyl-5-oxopyridazine-4-carboxylate
SMILES[K+].CCC1=C(C([O-])=O)C(=O)C=NN1C1=CC=C(Cl)C=C1
InChI IdentifierInChI=1S/C13H11ClN2O3.K/c1-2-10-12(13(18)19)11(17)7-15-16(10)9-5-3-8(14)4-6-9;/h3-7H,2H2,1H3,(H,18,19);/q;+1/p-1
InChI KeyNUUZKOFSZIWYSC-UHFFFAOYSA-M
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
  • Pyridazine
  • Heteroaromatic compound
  • Vinylogous amide
  • Carboxylic acid salt
  • Cyclic ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic metal halide
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Organic alkali metal salt
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic zwitterion
  • Organic salt
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic potassium salt
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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 Solubility0.13 g/LALOGPS
logP2.64ALOGPS
logP3.34ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)3.75ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area72.8 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity93.02 m³·mol⁻¹ChemAxon
Polarizability26.33 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-02ta-0096000000-562af3ab0591d2d66a65Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03xv-0091000000-d2844162dc13e4c4dc3fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zi3-9010000000-082b1abf5bfd18e6e4ebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0049000000-f730ce13a5165b33cf27Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6t-0091000000-4256b3ff3a67d6878bd1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udl-9100000000-5edd26ac3a1193f39ba7Spectrum
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 ID133108
PubChem Compound ID213025
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available