Pentetate calcium trisodiumProduct ingredient for Pentetic acid

Name
Pentetate calcium trisodium
Drug Entry
Pentetic acid

Pentetic acid, also known as diethylenetriaminepentaacetic acid (DTPA), is a synthetic polyamino carboxylic acid with eight coordinate bond forming sites that can sequester metal ions and form highly stable DTPA-metal ion complexes. DTPA, along with its calcium and zinc trisodium salts, are the only FDA approved agents for the treatment of internal contamination by transuranics.1 It is currently considered, in all the dosage forms, as a member of the list of approved inactive ingredients for drug products by the FDA.6 DPTA was developed by the pharmaceutical company CIS US and FDA approved on April 14, 2004.8

Accession Number
DBSALT002670  (DB06805)
Structure
Synonyms
Calcium trisodium pentetate / DTPA calcium trisodium salt
UNII
G79YN26H5B
CAS Number
12111-24-9
Weight
Average: 497.356
Monoisotopic: 497.0311175
Chemical Formula
C14H18CaN3Na3O10
InChI Key
AYFCVLSUPGCQKD-UHFFFAOYSA-I
InChI
InChI=1S/C14H23N3O10.Ca.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
IUPAC Name
calcium trisodium 2-[bis({2-[bis(carboxymethyl)amino]ethyl})amino]acetate
SMILES
[Na+].[Na+].[Na+].[Ca++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O
PubChem Compound
25513
PubChem Substance
347827798
ChemSpider
23803
ChEMBL
CHEMBL1200945
Predicted Properties
PropertyValueSource
Water Solubility11.0 mg/mLALOGPS
logP0.22ALOGPS
logP-6.3Chemaxon
logS-1.7ALOGPS
pKa (Strongest Acidic)1.95Chemaxon
pKa (Strongest Basic)8.82Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count13Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area210.37 Å2Chemaxon
Rotatable Bond Count16Chemaxon
Refractivity140.63 m3·mol-1Chemaxon
Polarizability33.9 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon