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Substance Name: Caloxetate trisodium
RN: 207230-20-4
UNII: Q1O6P4ZWBK
InChIKey: XKESXVCGJUKODH-UHFFFAOYSA-I

Molecular Formula

  • C23-H28-Ca-N3-O11.3Na

Molecular Weight

  • 617.5054
 
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Names and Synonyms

Name of Substance

  • Caloxetate trisodium

Synonyms

  • Caloxetate
  • Caloxetate trisodium
  • Caloxetic acid sodium
  • Caloxetic acid trisodium salt
  • UNII-Q1O6P4ZWBK

Registry Numbers

CAS Registry Number

  • 207230-20-4

FDA UNII

  • Q1O6P4ZWBK

System Generated Number

  • 0207230204

Structure Descriptors

InChI

1S/C22H31N3O11.Ca.3Na/c1-2-36-17-5-3-15(4-6-17)9-16(25(13-20(30)31)14-21(32)33)10-24(22(34)35)8-7-23(11-18(26)27)12-19(28)29;;;;/h3-6,16H,2,7-14H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);;;;/q;+2;3*+1/p-5

InChIKey

XKESXVCGJUKODH-UHFFFAOYSA-I

Smiles

[Na+].[Na+].[Na+].CCOc1ccc(CC2C[N]34CC[N]56CC(=O)[O-][Ca+2]3578([N]2(CC(=O)[O-]7)CC(=O)[O-]8)([O-]C(=O)C6)[O-]C4=O)cc1