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
CHEBI:81909
CAS Number
40843-25-2
UNII
AAN3U3U7X5
DrugBank ID
DB03781
TTD ID
D0K4WI

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.