Basic Info

Common NameClofencet(F05733)
2D Structure
FRCD IDF05733
CAS Number129025-54-3
PubChem CID123627
FormulaC13H11ClN2O3
IUPAC Name

2-(4-chlorophenyl)-3-ethyl-5-oxopyridazine-4-carboxylic acid

InChI Key

PIZCXVUFSNPNON-UHFFFAOYSA-N

InChI

InChI=1S/C13H11ClN2O3/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)

Canonical SMILES

CCC1=C(C(=O)C=NN1C2=CC=C(C=C2)Cl)C(=O)O

Isomeric SMILES

CCC1=C(C(=O)C=NN1C2=CC=C(C=C2)Cl)C(=O)O

Synonyms
        
            Clofencet
        
            129025-54-3
        
            UNII-Q4N3YI429F
        
            2-(4-chlorophenyl)-3-ethyl-5-oxo-2,5-dihydropyridazine-4-carboxylic acid
        
            Q4N3YI429F
        
            2-(4-CHLOROPHENYL)-3-ETHYL-5-OXO-PYRIDAZINE-4-CARBOXYLIC ACID
        
            4-Pyridazinecarboxylicacid, 2-(4-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxo-
        
            Clofencet [ISO]
        
            HSDB 7008
        
            SC 1158
        
Classifies
                

                  
                    Pesticide
                  

                
        
Update DateNov 13, 2018 17:07

Chemical Taxonomy

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassHalobenzenes
Intermediate Tree NodesNot available
Direct ParentChlorobenzenes
Alternative Parents
Molecular FrameworkAromatic heteromonocyclic compounds
SubstituentsChlorobenzene - Aryl chloride - Aryl halide - Pyridazine - Heteroaromatic compound - Vinylogous amide - Cyclic ketone - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.

Properties

Property NameProperty Value
Molecular Weight278.692
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Complexity451
Monoisotopic Mass278.046
Exact Mass278.046
XLogP3.3
Formal Charge0
Heavy Atom Count19
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.6518
Human Intestinal AbsorptionHIA+0.9933
Caco-2 PermeabilityCaco2-0.5063
P-glycoprotein SubstrateNon-substrate0.6787
P-glycoprotein InhibitorNon-inhibitor0.8240
Non-inhibitor0.8924
Renal Organic Cation TransporterNon-inhibitor0.8639
Distribution
Subcellular localizationMitochondria0.8314
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6510
CYP450 2D6 SubstrateNon-substrate0.8546
CYP450 3A4 SubstrateNon-substrate0.5755
CYP450 1A2 InhibitorNon-inhibitor0.6255
CYP450 2C9 InhibitorInhibitor0.5972
CYP450 2D6 InhibitorNon-inhibitor0.8773
CYP450 2C19 InhibitorNon-inhibitor0.6888
CYP450 3A4 InhibitorNon-inhibitor0.8857
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5760
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8815
Non-inhibitor0.9170
AMES ToxicityNon AMES toxic0.8151
CarcinogensNon-carcinogens0.7289
Fish ToxicityHigh FHMT0.9986
Tetrahymena Pyriformis ToxicityHigh TPT0.9635
Honey Bee ToxicityLow HBT0.9217
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.6961
Carcinogenicity (Three-class)Non-required0.5229

Model Value Unit
Absorption
Aqueous solubility-4.4822LogS
Caco-2 Permeability0.9409LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.2046LD50, mol/kg
Fish Toxicity0.8744pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.0520pIGC50, ug/L

MRLs

FoodProduct CodeCountryMRLsApplication DateNotes
MilkJapan0.02ppm
Other Terrestrial Mammals,Edible OffalJapan0.5ppm
Pig,Edible OffalJapan0.5ppm
Cattle,Edible OffalJapan0.5ppm
Other Terrestrial Mammals,KidneyJapan10ppm
Other Terrestrial Mammals,MuscleJapan0.2ppm
Pig,KidneyJapan10ppm
Other Poultry,EggsJapan1ppm
Chicken,EggsJapan1ppm
Other Poultry Animals,Edible OffalJapan0.2ppm
Chicken,Edible OffalJapan0.2ppm
Other Poultry Animals,KidneyJapan0.2ppm
Chicken,KidneyJapan0.2ppm
Other Poultry Animals,LiverJapan0.2ppm
Chicken,LiverJapan0.2ppm
Other Poultry Animals,FatJapan0.04ppm
Chicken,FatJapan0.04ppm
Other Poultry Animals,MuscleJapan0.2ppm
Chicken,MuscleJapan0.2ppm
Other Terrestrial Mammals,LiverJapan0.5ppm