IUPAC name
2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid
SMILES
CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
Compound class
Enzyme Inhibitors; Diuretics; Cardiovascular System; High-Ceiling Diuretics; Aryloxyacetic Acid Derivatives;
Therapeutic area
For the treatment of high blood pressure and edema caused by diseases like congestive heart failure, liver failure, and kidney failure.
Common name
Ethacrynic acid
IUPAC name
2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid
SMILES
CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
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)
FORMULA
C13H12Cl2O4
Common name
Ethacrynic acid
IUPAC name
2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid
Molecular weight
303.138
clogP
3.788
clogS
-4.021
HBond Acceptor
4
HBond Donor
1
Total Polar Surface Area
63.6
Number of Rings
1
Rotatable Bond
6
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00004 | acetic acid |
|
CC(=O)O | 0.0687 |
| FDBF00723 | 2-hydroxyacetic acid |
|
OCC(=O)O | 0.0086 |
| FDBF01999 | 2,3-dichlorophenol |
|
Clc1cccc(c1Cl)O | 0.0007 |
| FDBF02000 | 2-methylenebutanal |
|
O=CC(=C)CC | 0.0003 |
| FDBF02001 | 2-(2,3-dichlorophenoxy)acetic acid |
|
Clc1cccc(c1Cl)OCC(=O)O | 0.0003 |
| FDBF02002 | prop-2-enal |
|
O=CC=C | 0.0007 |
6 ,
1
