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Substance Name: Calcium metrizoate
RN: 20828-80-2
UNII: 1I3Z5LHR6P
InChIKey: PPUUBZDQNSSJDN-UHFFFAOYSA-L

Molecular Formula

  • C12-H11-I3-N2-O4.1/2Ca

Molecular Weight

  • 1293.92
 
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Names and Synonyms

Name of Substance

  • Calcium metrizoate

Synonyms

  • EINECS 244-067-6
  • Metrizoate calcium
  • UNII-1I3Z5LHR6P

Systematic Name

  • Calcium 3-(acetylamino)-5-(acetylmethylamino)-2,4,6-triiodobenzoate (1:2)

Registry Numbers

CAS Registry Number

  • 20828-80-2

FDA UNII

  • 1I3Z5LHR6P

System Generated Number

  • 0020828802

Molecular Formulas

Molecular Formula

  • C12-H11-I3-N2-O4.1/2Ca

Molecular Formula Fragments

  • C12-H11-I3-N2-O4
  • Ca
  • COMPONENT

Structure Descriptors

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

InChIKey

PPUUBZDQNSSJDN-UHFFFAOYSA-L

Smiles

[Ca+2].CN(C(=O)C)c1c(I)c(NC(=O)C)c(I)c(C(=O)[O-])c1I.CN(C(=O)C)c2c(I)c(NC(=O)C)c(I)c(C(=O)[O-])c2I