IMPPAT Phytochemical information: 
Dichloroacetyl chloride

Dichloroacetyl chloride
Summary

SMILES: ClC(=O)C(Cl)Cl
InChI: InChI=1S/C2HCl3O/c3-1(4)2(5)6/h1H
InChIKey: FBCCMZVIWNDFMO-UHFFFAOYSA-N
DeepSMILES: ClC=O)CCl)Cl
Functional groups: CC(=O)Cl; CCl
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organohalogen compounds
ClassyFire Class: Acyl halides
ClassyFire Subclass: Acyl chlorides
Synonymous chemical names:
Dichloroacetyl chloride
External chemical identifiers:
CID:CID_6593; ChEMBL:CHEMBL449486; ChEBI:CHEBI:34688; ZINC:ZINC000004261781; FDASRS:52O60099FY; SureChEMBL:SCHEMBL186056; Molport-001-768-939
Chemical structure download


Dichloroacetyl chloride
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 147.39
Log P RDKit 1.56
Topological polar surface area (Å2) RDKit 17.07
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 2
Number of heavy atoms RDKit 6
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.5
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0


Dichloroacetyl chloride
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.406254


Dichloroacetyl chloride
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.69
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No