Basic information
- CAS
2531-75-1- Standard SMILES
O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Ca+2]- InChIKey
BHRQIJRLOVHRKH-UHFFFAOYSA-L- Molecular formula
- C14H21CaN3O10
- Average molar mass
- 431.41 g/mol
- Monoisotopic mass
- 431.0852847
Overview
Pentetate Calcium is the calcium salt form of diethylene triamine pentaacetate (Ca-DTPA or pentetate calcium), with chelating activity. Upon administration, Ca-DTPA loses the Ca ion to form stable chelates with metal ions because DTPA has a higher affinity for heavy metal ions than for Ca ions. Specifically, this agent is able to bind to and form strong complexes with radioactive plutonium, americium, and cerium after internal contamination. The formation of these heavy metal chelates enhances radionuclide excretion. enhances radionuclide excretion.
Names & identifiers
- Preferred name
- Pentetate Calcium
- IUPAC
- calcium 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate
Names & synonyms
Calcium DTPADiethylenetriaminepentaacetic acid, calcium saltCalcium diethylene triamine pentaacetateCalcium diethylenetriaminepentaacetic acidW0655Y0HSJDTXSID50179957Pentetate calciumCalcium N,N-bis(2-(bis(carboxymethyl)amino)ethyl)glycinate (1:1)Pentetic Acid CalciumRefChem:1094561DTXCID10102448219-790-5
Show more names
Calcium DIPAcalcium;2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetateEINECS 219-790-5UNII-W0655Y0HSJGLYCINE, N,N-BIS(2-(BIS(CARBOXYMETHYL)AMINO)ETHYL)-, CALCIUM SALTSCHEMBL1477258calcium [{2-[{2-[bis(carboxymethyl)amino]ethyl}(carboxylatomethyl)amino]ethyl}(carboxymethyl)amino]acetate
Database identifiers
- CAS
2531-75-1- PubChem CID
- 17320
- DTXSID
DTXSID50179957
Properties
Computed structural properties
- Topological polar surface area
- 202 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 14
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 526
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…