PENTETATE CALCIUM TRISODIUM

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII G79YN26H5B
EPA CompTox DTXSID8065248

Structure

InChI Key AYFCVLSUPGCQKD-UHFFFAOYSA-I
Smiles O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+].[Na+]
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18CaN3Na3O10
Molecular Weight 497.36
AlogP -2.68
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 16.0
Polar Surface Area 196.22
Molecular species ZWITTERION
Aromatic Rings 0.0
Heavy Atoms 27.0

Pharmacology

Mechanism of Action Action Reference
Radioactive metals chelating agent CHELATING AGENT DailyMed

Cross References

Resources Reference
ChEMBL CHEMBL1200945
FDA SRS G79YN26H5B
PubChem 25513
SureChEMBL SCHEMBL136882
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