mercury(2+) ion trisodium 2-[bis({2-[bis(carboxylatomethyl)amino]ethyl})amino]acetate

• ChemBase ID: 156518
• Molecular Formular: C14H18HgN3Na3O10
• Molecular Mass: 657.86613
• Monoisotopic Mass: 659.03916963
• SMILES: C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Hg+2]
• Canonical SMILES: [O-]C(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Hg+2]
• InChI: InChI=1S/C14H23N3O10.Hg.3Na/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;/q;+2;3*+1/p-5
• InChIKey: QYWYVBQSIVQLBO-UHFFFAOYSA-I

NAMES AND DATABASE IDS

Names

• IUPAC name: mercury(2+) ion trisodium 2-[bis({2-[bis(carboxylatomethyl)amino]ethyl})amino]acetate
• IUPAC Traditional name: mercury(2+) ion trisodium dtpa
• Synonyms: Diethylenetriamine-pentaacetic acid Mercury(II) Trisodium salt; 二乙烯三胺五乙酸汞(II)三钠盐

Database IDs

• PubChem SID: 24884413; 162250655
• PubChem CID: 16218086

CALCULATED PROPERTIES

• Acid pKa: 0.093708016
• H Acceptors: 13
• H Donor: 0
• LogD (pH = 5.5): -12.340177
• LogD (pH = 7.4): -17.896065
• Log P: -6.3702765
• Molar Refractivity: 140.6348 cm^3
• Polarizability: 33.565723 Å^3
• Polar Surface Area: 210.37 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2025
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 26/27/28-33-50/53
• Safety Statements: 13-28-36-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330-H373-H410
• GHS Precautionary statements: P260-P264-P273-P280-P284-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 2025 6.1/PG 1

Product Information

• Purity: ≥95.0% (CHN)
• Grade: purum
• Impurities: ≤8.0% water
• Empirical Formula (Hill Notation): C14H18HgN3Na3O10

DETAILS

Sigma Aldrich - 65930

Other Notes
Reagent for the detection of inorganic ions by ion chromatography with coulometric detection. Post column reaction converts sample species to electroactive molecules1