trisodium (2S)-2-[(2-{[(1S)-2-carboxy-1-carboxylatoethyl]amino}ethyl)amino]butanedioate

• ChemBase ID: 152230
• Molecular Formular: C10H13N2Na3O8
• Molecular Mass: 358.18813
• Monoisotopic Mass: 358.03649823
• SMILES: C(CN[C@@H](CC(=O)[O-])C(=O)[O-])N[C@@H](CC(=O)O)C(=O)[O-].[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)C[C@@H](C(=O)[O-])NCCN[C@H](C(=O)[O-])CC(=O)O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C10H16N2O8.3Na/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16;;;/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;/q;3*+1/p-3/t5-,6-;;;/m0.../s1
• InChIKey: QEHXDDFROMGLSP-VDBFCSKJSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium (2S)-2-[(2-{[(1S)-2-carboxy-1-carboxylatoethyl]amino}ethyl)amino]butanedioate
• IUPAC Traditional name: trisodium (2S)-2-[(2-{[(1S)-2-carboxy-1-carboxylatoethyl]amino}ethyl)amino]butanedioate
• Synonyms: (S,S)-EDDS-Na3; Trisodium (S,S)-ethylenediamine-N,N′-disuccinate; N,N′-Ethylenedi-(L-aspartic acid) trisodium salt; (S,S)-Ethylenediamine-N,N′-disuccinic acid trisodium salt solution; N,N′-亚乙基双-(L-天冬氨酸) 三钠盐; (S,S)-乙二胺-N,N′-二琥珀酸 三钠盐 溶液

Database IDs

• CAS Number: 178949-82-1
• MDL Number: MFCD20529176
• Beilstein Number: 8177837
• PubChem SID: 162246375; 24889690
• PubChem CID: 71311548

CALCULATED PROPERTIES

• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 0.9001115
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): -7.8467484
• LogD (pH = 7.4): -11.678699
• Log P: -6.565634
• Molar Refractivity: 93.1569 cm^3
• Polarizability: 24.339533 Å^3
• Polar Surface Area: 181.75 Å^2

PROPERTIES

Physical Property

• Refractive Index: n20/D 1.414

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Concentration: ~35% in H2O
• Empirical Formula (Hill Notation): C10H13N2Na3O8

DETAILS

Sigma Aldrich - 92698

Application
Complexing agent, showing superior biological degradation than EDTA
powerful, readily biodegradable chelant
Packaging
1 L in poly bottle
100 mL in poly bottle