CALCIUM METRIZOATE

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 1I3Z5LHR6P

Structure
InChI Key PPUUBZDQNSSJDN-UHFFFAOYSA-L
Smile CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.[Ca+2]
InChI
InChI=1S/2C12H11I3N2O4.Ca/c2*1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19;/h2*1-3H3,(H,16,18)(H,20,21);/q;;+2/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H20CaI6N4O8
Molecular Weight 1293.95
AlogP 3.14
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 86.71
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 21.0

Cross References

Resources Reference
ChEMBL CHEMBL2068723
FDA SRS 1I3Z5LHR6P
CONTENTS