Details of the Drug

General Information of Drug (ID: DMWXI06)

Drug Name
2-[4-(2,4-Dichlorophenoxy)Phenoxy]Propanoic Acid
Synonyms
Diclofop; 40843-25-2; Diclofop acid; DICHLORFOP ACID; Caswell No. 328B; 2-(4-(2,4-Dichlorophenoxy)phenoxy)propanoic acid; Diclofop [ANSI:BSI:ISO]; 2-[4-(2,4-Dichlorophenoxy)phenoxy]propanoic acid; HOE 21079; BRN 2338390; CHEBI:81909; OOLBCHYXZDXLDS-UHFFFAOYSA-N; Methyl 2-(4-(2,4-Dichlorophenyoxy)phenoxy)propanoate; HOE-021079; (RS)-2-(4-(2,4-Dichlorophenoxy)phenoxy)propionic acid; Methyl (RS)-2-(4-(2,4-Dichlorophenoxy)phenoxy)propionate; Propanoic acid, 2-(4-(2,4-dichlorophenoxy)phenoxy)-; Propanoic acid, 2-[4-(2,4-dichloro
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 327.2
Logarithm of the Partition Coefficient (xlogp) 5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C15H12Cl2O4
IUPAC Name
2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid
Canonical SMILES
CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)
InChIKey
OOLBCHYXZDXLDS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
38687
ChEBI ID
CHEMBL81909
CAS Number
40843-25-2
UNII
AAN3U3U7X5
DrugBank ID
DB03781
TTD ID
D0K4WI
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acetyl-CoA carboxylase 2 (ACACB) TTY84UG ACACB_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.