97927-92-9 Purity
96%
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Specification
The molecular formula is C10H19N2Na3O11.
The molecular weight is 412.23 g/mol.
The IUPAC name is trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;trihydrate.
The InChI is InChI=1S/C10H16N2O8.3Na.3H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;3*1H2/q;3*+1;;;/p-3.
The InChIKey is FXNQQEVEDZAAJM-UHFFFAOYSA-K.
The Canonical SMILES is C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].O.O.O.[Na+].[Na+].[Na+].
It has 4 hydrogen bond donor counts.
It has 13 hydrogen bond acceptor counts.
It has 8 rotatable bond counts.
The topological polar surface area is 167 ?2.
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