ETHACRYNATE SODIUM [USAN:USP]

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Keyword(s): Human Neurotoxin
Molecule Category Salt-form
EPA CompTox DTXSID10215320

Structure

InChI Key CWCSCNSKBSCYCS-UHFFFAOYSA-M
Smiles [Na+].CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC([O-])=O)C=C1
InChI
InChI=1S/C13H12Cl2O4.Na/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);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H11Cl2NaO4
Molecular Weight 323.99
AlogP -0.73
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 66.43
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 6500-81-8
NORMAN SUSDAT
CONTENTS