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2D Structure
Also known as: Diethylenetriaminepentaacetic acid, zinc trisodium salt, 11082-38-5, Zinc trisodium dtpa, Nxu65ic8pg, Trisodium;zinc;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate, Hsdb 7432
Molecular Formula
C14H18N3Na3O10Zn
Molecular Weight
522.7  g/mol
InChI Key
HVASDHJNLYRZEA-UHFFFAOYSA-I

Pentetate Zinc Trisodium is the trisodium salt form of zinc diethylene triamine pentaacetate (Zn-DTPA or pentetate zinc) with chelating activity. Upon administration, Zn-DTPA loses the Zn ion to form stable chelates with metal ions because DTPA has a higher affinity for heavy metal ions than for Zn ions. Specifically, this agent is able to bind to and form strong complexes with the radioactive plutonium, americium, and cerium after internal contamination. The formation of these heavy metal chelates enhances radionuclide excretion.
1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
trisodium;zinc;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate
2.1.2 InChI
InChI=1S/C14H23N3O10.3Na.Zn/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;3*+1;+2/p-5
2.1.3 InChI Key
HVASDHJNLYRZEA-UHFFFAOYSA-I
2.1.4 Canonical SMILES
C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Zn+2]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Diethylenetriaminepentaacetic Acid, Zinc Trisodium Salt

2. 11082-38-5

3. Zinc Trisodium Dtpa

4. Nxu65ic8pg

5. Trisodium;zinc;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate

6. Hsdb 7432

7. Trisodium (n,n-bis(2-(bis(carboxylatomethyl)amino)ethyl)glycinato(5-))zincate(3-)

8. Zincate(3-), (n,n-bis(2-(bis(carboxymethyl)amino)ethyl)glycinato(5-))-, Trisodium

9. Einecs 234-305-7

10. Unii-nxu65ic8pg

11. Zinc Trisodium Diethylenetriaminepentaacetate

2.3 Create Date
2006-04-28
3 Chemical and Physical Properties
Molecular Weight 522.7 g/mol
Molecular Formula C14H18N3Na3O10Zn
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count13
Rotatable Bond Count2
Exact Mass520.997668 g/mol
Monoisotopic Mass520.997668 g/mol
Topological Polar Surface Area210 Ų
Heavy Atom Count31
Formal Charge0
Complexity533
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count5