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Substance Name: Benzoic acid, 4-chloro-, 4-hydroxy-3-sulfophenyl ester, compd. with piperazine
RN: 59687-36-4
InChIKey: LGDCJRUNHNJACR-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C26-H18-Cl2-O12-S2.C4-H10-N2

Molecular Weight

  • 743.5912
 
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Names and Synonyms

Synonyms

  • 4-Chlorobenzoic acid 4-hydroxy-3-sulfophenyl ester compd. with piperazine (2:1)
  • 4-Hydroxy-3-sulfophenyl 4-chlorobenzoate compd. with piperazine (2:1)

Systematic Name

  • Benzoic acid, 4-chloro-, 4-hydroxy-3-sulfophenyl ester, compd. with piperazine

Registry Numbers

CAS Registry Number

  • 59687-36-4

System Generated Number

  • 0059687364

Molecular Formulas

Molecular Formula

  • C26-H18-Cl2-O12-S2.C4-H10-N2

Molecular Formula Fragments

  • C26-H18-Cl2-O12-S2
  • C4-H10-N2
  • COMPONENT

Structure Descriptors

InChI

1S/2C13H9ClO6S.C4H10N2/c2*14-9-3-1-8(2-4-9)13(16)20-10-5-6-11(15)12(7-10)21(17,18)19;1-2-6-4-3-5-1/h2*1-7,15H,(H,17,18,19);5-6H,1-4H2

InChIKey

LGDCJRUNHNJACR-UHFFFAOYSA-N

Smiles

c1cc(ccc1C(=O)Oc2ccc(c(c2)S(=O)(=O)O)O)Cl.c1cc(ccc1C(=O)Oc2ccc(c(c2)S(=O)(=O)O)O)Cl.C1CNCCN1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 2800mg/kg (2800mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 11, Pg. 43, 1976.