ethacrynic acid   Click here for help

GtoPdb Ligand ID: 7179

Synonyms: Edecrin® | MK-595
Approved drug PDB Ligand
ethacrynic acid is an approved drug (FDA (1967))
Compound class: Synthetic organic
Comment: Ethacrynic acid is a loop diuretic.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 63.6
Molecular weight 302.01
XLogP 3.34
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O
Isomeric SMILES CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O
InChI InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)
InChI Key AVOLMBLBETYQHX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (1967))
IUPAC Name Click here for help
2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid
International Nonproprietary Names Click here for help
INN number INN
1651 etacrynic acid
Synonyms Click here for help
Edecrin® | MK-595
Database Links Click here for help
CAS Registry No. 58-54-8
ChEBI CHEBI:4876
ChEMBL Ligand CHEMBL456
DrugBank Ligand DB00903
DrugCentral Ligand 1071
GtoPdb PubChem SID 178103754
PubChem CID 3278
RCSB PDB Ligand EAA
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Wikipedia Ethacrynic acid