Basic information
- CAS
12111-24-9- Standard SMILES
O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+].[Na+]- InChIKey
AYFCVLSUPGCQKD-UHFFFAOYSA-I- Molecular formula
- C14H18CaN3O10.3Na
- Average molar mass
- 497.35 g/mol
- Monoisotopic mass
- 497.0311175
Overview
Pentetate Calcium Trisodium is the trisodium salt form of calcium 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 with any of these radionuclides thereby increasing their excretion.
Names & identifiers
- Preferred name
- Pentetate Calcium Trisodium
- IUPAC
- calcium;trisodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate
- English name
- calcium trisodium pentetate
- Molecular formula
- C14H18CaN3NaO10(-2)
- Molecular weight
- 451.38
Names & synonyms
Pentetate calcium trisodiumCalcium trisodium pentetate12111-24-9Calcium trisodium DTPAPentacinePentetate de calcium trisodiqueNSC-34249pentetato calcio y trisodioCalcii trinatrii pentetasG79YN26H5BDTXSID8065248Calcium trisodium diethylenetriamine pentaacetate
Show more names
CALCIUMDTPAPentetate sodium calcium CRScalcium trisodium pentetate USP/EP/BPCalciate(3-), [N,N-bis[2-[bis(carboxymethyl) amino]ethyl]glycinato(5-)]-, trisodiumCalciate(3-), [N-[2-[bis[(carboxy-κO)methyl]amino-κN]ethyl]-N-[2-[[(carboxy-κO)methyl](carboxymethyl)amino-κN]ethyl]glycinato(5-)-κN]-, sodium (1:3)Calciate(3-), [N-[2-[bis[(carboxy-kO)Methyl]aMino-kN]ethyl]-N-[2-[[(carboxy-kO)Methyl](carboxyMethyl)aMino-kN]ethyl]glycinato(5-)-kN]-, sodiuM (1:3)
NSC34249Trisodium calcium diethylenetriaminepentaacetateDitripentat-HeylRefChem:56261DTXCID8033693235-169-162796-80-9Ditripental
Properties
Computed structural properties
- Topological polar surface area
- 210 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 11
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 454
Experimental & physicochemical properties
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
Physicochemical properties
- storage temp.
- 2 · 2-8°C
- Major Application
- pharmaceutical (small molecule)
- InChIKey
- AYFCVLSUPGCQKD-UHFFFAOYSA-I
- SMILES
- [Ca+2].[Na+].[Na+].[Na+].N(CCN(CC(=O)[O-])CC(=O)[O-])(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
- FDA UNII
- 79 YN26H5B · G79YN26H5B
- EPA Substance Registry System
- Calciate(3-), [N-[2-[bis[(carboxy-.kappa.O)methyl]amino-.kappa.N]ethyl]-N-[2-[[(carboxy-.kappa.O)methyl](carboxymethyl)amino-.kappa.N]ethyl]glycinato(5-)-.kappa.N]-, sodium (1:3) (12111-24-9)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- TSCA
- TSCA listed
- Toxicity
- 50 i.p · LD50 i.p. in rats: 3.8 g/kg (Dagirmanjian)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: Calciate(3-), [N,N-bis[2-[bis(carboxymethyl)amino]ethyl]glycinato(5-)]-, trisodium
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Safety data
- tsca
- TSCA listed
- Toxicity
- LD50 i.p. in rats: 3.8 g/kg (Dagirmanjian)
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Agents counteracting or neutralizing the action of POISONS.
Chemicals that bind to and remove ions from solutions. Many chelating agents function through the formation of COORDINATION COMPLEXES with METALS.
Organic chemicals that form two or more coordination links with an iron ion. Once coordination has occurred, the complex formed is called a chelate. The iron-binding porphyrin group of hemoglobin is an example of a metal chelate found in biological systems.
Uses & manufacturing
General Manufacturing InformationCalciate(3-), [N-[2-[bis[(carboxy-.kappa.O)methyl]amino-.kappa.N]ethyl]-N-[2-[[(carboxy-.kappa.O)methyl](carboxymethyl)amino-.kappa.N]ethyl]glycinato(5-)-.kappa.N]-, sodium (1:3): ACTIVE
Applications
UsesChelating agent (plutonium).
UsesPentetate Trisodium Calcium is used as a local treatment to remove 90Y from a puncture wound and minimize 90Y-distribution to bone.
Suppliers11 total
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
Chongqing jooe co., ltd+86-15223382610 · [email protected]
上海谱科生物技术有限公司021-64705760 18027310741 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
Alfa Chemistry
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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