Dichlormid

Basic Info

Common NameDichlormid(F06037)
2D Structure
FRCD IDF06037
CAS Number37764-25-3
PubChem CID37829
FormulaC8H11Cl2NO
IUPAC Name

2,2-dichloro-N,N-bis(prop-2-enyl)acetamide

InChI Key

YRMLFORXOOIJDR-UHFFFAOYSA-N

InChI

InChI=1S/C8H11Cl2NO/c1-3-5-11(6-4-2)8(12)7(9)10/h3-4,7H,1-2,5-6H2

Canonical SMILES

C=CCN(CC=C)C(=O)C(Cl)Cl

Isomeric SMILES

C=CCN(CC=C)C(=O)C(Cl)Cl

Synonyms
        
            Dichlormid
        
            37764-25-3
        
            N,N-Diallyldichloroacetamide
        
            N,N-DIALLYL-2,2-DICHLOROACETAMIDE
        
            Dichloromid
        
            Compound R-25788
        
            Stauffer R-25788
        
            Acetamide, 2,2-dichloro-N,N-di-2-propenyl-
        
            C8H11Cl2NO
        
            R-25788
Classifies
                

                  
                    Pesticide
Update DateNov 13, 2018 17:07

Chemical Taxonomy

KingdomOrganic compounds
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
SubclassCarboxylic acid derivatives
Intermediate Tree NodesCarboxylic acid amides
Direct ParentTertiary carboxylic acid amides
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsTertiary carboxylic acid amide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as tertiary carboxylic acid amides. These are compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H).

Properties

Property NameProperty Value
Molecular Weight208.082
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Complexity170
Monoisotopic Mass207.022
Exact Mass207.022
XLogP2.4
Formal Charge0
Heavy Atom Count12
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+0.9960
Human Intestinal AbsorptionHIA+0.9835
Caco-2 PermeabilityCaco2+0.6997
P-glycoprotein SubstrateNon-substrate0.8414
P-glycoprotein InhibitorNon-inhibitor0.9138
Non-inhibitor0.8750
Renal Organic Cation TransporterNon-inhibitor0.7459
Distribution
Subcellular localizationMitochondria0.6022
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8293
CYP450 2D6 SubstrateNon-substrate0.8023
CYP450 3A4 SubstrateNon-substrate0.5800
CYP450 1A2 InhibitorNon-inhibitor0.6695
CYP450 2C9 InhibitorNon-inhibitor0.8573
CYP450 2D6 InhibitorNon-inhibitor0.9568
CYP450 2C19 InhibitorNon-inhibitor0.6142
CYP450 3A4 InhibitorNon-inhibitor0.8902
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7622
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9658
Non-inhibitor0.9273
AMES ToxicityAMES toxic0.7886
CarcinogensCarcinogens 0.6522
Fish ToxicityHigh FHMT0.6332
Tetrahymena Pyriformis ToxicityHigh TPT0.7752
Honey Bee ToxicityLow HBT0.5459
BiodegradationNot ready biodegradable0.9790
Acute Oral ToxicityIII0.8199
Carcinogenicity (Three-class)Danger0.5312
Model Value Unit
Absorption
Aqueous solubility-1.5572LogS
Caco-2 Permeability1.5638LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.0482LD50, mol/kg
Fish Toxicity1.5696pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.1885pIGC50, ug/L

MRLs

FoodProduct CodeCountryMRLsApplication DateNotes
Corn(Maize)Japan0.05ppm