EDTA CALCIUM SODIUM

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Keyword(s): Human Neurotoxin
Molecule Category Salt-form
EPA CompTox DTXSID20227212

Structure

InChI Key ZAVXXBAIPSQJGS-UHFFFAOYSA-B
Smiles [Na+].[Na+].[Na+].[Na+].[Ca++].[Ca++].[Ca++].[Ca++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O.[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O.[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O
InChI
InChI=1S/3C10H16N2O8.4Ca.4Na/c3*13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;;;;;/h3*1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;;;;;/q;;;4*+2;4*+1/p-12

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H36Ca4N6Na4O24
Molecular Weight 1115.99
AlogP -35.74
Hydrogen Bond Acceptor 30.0
Number of Rotational Bond 33.0
Polar Surface Area 501.0
Heavy Atoms 68.0

Cross References

Resources Reference
CAS NUMBER 76353-66-7
NORMAN SUSDAT
CONTENTS