U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula 2C13H11Cl2O4.Ca.4H2O
Molecular Weight 716.4
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ETHACRYNATE CALCIUM DIHYDRATE

SMILES

CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)[O-].CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)[O-].[Ca+2].O.O.O.O

InChI

InChIKey=YIDUDQBVPLSVTH-UHFFFAOYSA-L
InChI=1S/2C13H12Cl2O4.Ca.4H2O/c2*1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17;;;;;/h2*4-5H,2-3,6H2,1H3,(H,16,17);;4*1H2/q;;+2;;;;/p-2

HIDE SMILES / InChI

Molecular Formula Ca
Molecular Weight 40.078
Charge 2
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula H2O
Molecular Weight 18.0153
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C13H12Cl2O4
Molecular Weight 303.1384
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Fri Jun 25 23:30:20 UTC 2021
Edited
by admin
on Fri Jun 25 23:30:20 UTC 2021
Record UNII
TPH43E35PH
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ETHACRYNATE CALCIUM DIHYDRATE
Common Name English
CALCIUM ETHACRYNATE DIHYDRATE
Common Name English
ACETIC ACID, (2,3-DICHLORO-4-(2-METHYLENE-1-OXOBUTYL)PHENOXY)-, CALCIUM SALT, TETRAHYDRATE
Systematic Name English
ACETIC ACID, 2-(2,3-DICHLORO-4-(2-METHYLENE-1-OXOBUTYL)PHENOXY)-, CALCIUM SALT, HYDRATE (2:1:4)
Systematic Name English
Code System Code Type Description
PUBCHEM
133082859
Created by admin on Fri Jun 25 23:30:21 UTC 2021 , Edited by admin on Fri Jun 25 23:30:21 UTC 2021
PRIMARY
CAS
7541-97-1
Created by admin on Fri Jun 25 23:30:21 UTC 2021 , Edited by admin on Fri Jun 25 23:30:21 UTC 2021
PRIMARY
FDA UNII
TPH43E35PH
Created by admin on Fri Jun 25 23:30:21 UTC 2021 , Edited by admin on Fri Jun 25 23:30:21 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE