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Substance Name: Benzoic acid, 3,3'-((3-carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)methylene)bis(6-hydroxy-, calcium salt (2:3)
RN: 63451-31-0
InChIKey: FCCFCJZQKSDVNM-UHFFFAOYSA-H

Molecular Formula

  • C22-H14-O9.3/2Ca

Molecular Weight

  • 958.874
 
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Names and Synonyms

Synonyms

  • Benzoic acid, 5-((3-carboxy-4-hydroxyphenyl)(3-carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)methyl)-2-hydroxy-, calcium salt
  • EINECS 264-193-5

Systematic Names

  • Benzoic acid, 3,3'-((3-carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)methylene)bis(6-hydroxy-, calcium salt (2:3)
  • Benzoic acid, 5,5'-((3-carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)methylene)bis(2-hydroxy-, calcium salt (2:3)
  • Calcium 5,5'-((3-carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)methylene)bissalicylate (2:3)

Registry Numbers

CAS Registry Number

  • 63451-31-0

Related Registry Number

  • 4431-00-9 (Parent)

System Generated Number

  • 0063451310

Molecular Formulas

Molecular Formula

  • C22-H14-O9.3/2Ca

Molecular Formula Fragments

  • C22-H14-O9
  • Ca
  • COMPONENT

Structure Descriptors

InChI

1S/2C22H14O9.3Ca/c2*23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31;;;/h2*1-9,23-24H,(H,26,27)(H,28,29)(H,30,31);;;/q;;3*+2/p-6

InChIKey

FCCFCJZQKSDVNM-UHFFFAOYSA-H

Smiles

C1(C=C\C(C=C1C(=O)[O-])=C(/c1cc(C([O-])=O)c(O)cc1)c1ccc(c(c1)C(=O)[O-])O)=O.[Ca+2].C1(C=C\C(C=C1C(=O)[O-])=C(/c1cc(C([O-])=O)c(O)cc1)c1ccc(c(c1)C(=O)[O-])O)=O.[Ca+2].[Ca+2]