Propisochlor

Basic Info

Common NamePropisochlor(F06134)
2D Structure
FRCD IDF06134
CAS Number86763-47-5
PubChem CID167454
FormulaC15H22ClNO2
IUPAC Name

2-chloro-N-(2-ethyl-6-methylphenyl)-N-(propan-2-yloxymethyl)acetamide

InChI Key

KZNDFYDURHAESM-UHFFFAOYSA-N

InChI

InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-12(4)15(13)17(14(18)9-16)10-19-11(2)3/h6-8,11H,5,9-10H2,1-4H3

Canonical SMILES

CCC1=CC=CC(=C1N(COC(C)C)C(=O)CCl)C

Isomeric SMILES

CCC1=CC=CC(=C1N(COC(C)C)C(=O)CCl)C

Synonyms
        
            Proponit
        
            2-Chloro-N-(2-ethyl-6-methylphenyl)-N-(isopropoxymethyl)acetamide
        
            Propisochlor
        
            86763-47-5
        
            UNII-88248R3YQC
        
            88248R3YQC
        
            2-chloro-N-(2-ethyl-6-methylphenyl)-N-(propan-2-yloxymethyl)acetamide
        
            2-Chloro-N-(2-ethyl-6-methylphenyl)-N-((1-methylethoxy)methyl)acetamide
        
            Propisochlor [ISO]
        
            propisochlor 5
Classifies
                

                  
                    Pesticide
Update DateNov 13, 2018 17:07

Chemical Taxonomy

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassAnilides
Intermediate Tree NodesNot available
Direct ParentAnilides
Alternative Parents
Molecular FrameworkAromatic homomonocyclic compounds
SubstituentsAnilide - Toluene - Tertiary carboxylic acid amide - Chloroacetamide - Carboxamide group - Carboxylic acid derivative - Alkyl chloride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Alkyl halide - Aromatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.

Properties

Property NameProperty Value
Molecular Weight283.796
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Complexity283
Monoisotopic Mass283.134
Exact Mass283.134
XLogP3.9
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+0.9874
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.6243
P-glycoprotein SubstrateNon-substrate0.6885
P-glycoprotein InhibitorNon-inhibitor0.6459
Non-inhibitor0.5739
Renal Organic Cation TransporterNon-inhibitor0.6882
Distribution
Subcellular localizationMitochondria0.8145
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8520
CYP450 2D6 SubstrateNon-substrate0.7032
CYP450 3A4 SubstrateSubstrate0.6980
CYP450 1A2 InhibitorInhibitor0.5784
CYP450 2C9 InhibitorNon-inhibitor0.7621
CYP450 2D6 InhibitorNon-inhibitor0.7889
CYP450 2C19 InhibitorInhibitor0.5321
CYP450 3A4 InhibitorInhibitor0.6271
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7951
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9541
Non-inhibitor0.5951
AMES ToxicityNon AMES toxic0.6652
CarcinogensCarcinogens 0.7133
Fish ToxicityHigh FHMT0.8725
Tetrahymena Pyriformis ToxicityHigh TPT0.9929
Honey Bee ToxicityLow HBT0.8122
BiodegradationNot ready biodegradable0.9450
Acute Oral ToxicityIII0.7863
Carcinogenicity (Three-class)Non-required0.6112
Model Value Unit
Absorption
Aqueous solubility-3.7398LogS
Caco-2 Permeability1.7234LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.4762LD50, mol/kg
Fish Toxicity0.6934pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6792pIGC50, ug/L

MRLs

FoodProduct CodeCountryMRLsApplication DateNotes
Miscellaneous fruits with0160000European Union0.01*13/05/2015
Others (2)0213990European Union0.01*13/05/2015
Liver1011030European Union0.01*13/05/2015
Lemons (Buddha's hands/Buddha's fingers, Citrons,)0110030European Union0.01*13/05/2015
FRUITS, FRESH or FROZEN; TREE NUTS0100000European Union0.01*13/05/2015
Citrus fruits0110000European Union0.01*13/05/2015
Kidney1011040European Union0.01*13/05/2015
Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,)0110010European Union0.01*13/05/2015
Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,)0110020European Union0.01*13/05/2015
Tree nuts0120000European Union0.01*13/05/2015
Brazil nuts0120020European Union0.01*13/05/2015
Cashew nuts0120030European Union0.01*13/05/2015
Chestnuts0120040European Union0.01*13/05/2015
Coconuts (Areca nuts/betel nuts,)0120050European Union0.01*13/05/2015
Hazelnuts/cobnuts (Acorns, Filberts,)0120060European Union0.01*13/05/2015
Macadamias0120070European Union0.01*13/05/2015
Pecans (Hickory nuts,)0120080European Union0.01*13/05/2015
Pistachios0120100European Union0.01*13/05/2015
Walnuts0120110European Union0.01*13/05/2015
Others (2)0120990European Union0.01*13/05/2015