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Substance Name: Butanedioic acid, mono(4-hydroxy-3-sulfophenyl)ester, compd. with pyridine (1:1)
RN: 59687-27-3
InChIKey: XXZIHIMQWQTWMV-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C10-H10-O8-S.C5-H5-N

Molecular Weight

  • 369.349
 
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Names and Synonyms

Synonym

  • Mono(4-hydroxy-3-sulfophenyl)ester of butanedioic acid compd. with pyridine (1:1)

Systematic Name

  • Butanedioic acid, mono(4-hydroxy-3-sulfophenyl)ester, compd. with pyridine (1:1)

Registry Numbers

CAS Registry Number

  • 59687-27-3

System Generated Number

  • 0059687273

Molecular Formulas

Molecular Formula

  • C10-H10-O8-S.C5-H5-N

Molecular Formula Fragments

  • C10-H10-O8-S
  • C5-H5-N
  • COMPONENT

Structure Descriptors

InChI

1S/C10H10O8S.C5H5N/c11-7-2-1-6(5-8(7)19(15,16)17)18-10(14)4-3-9(12)13;1-2-4-6-5-3-1/h1-2,5,11H,3-4H2,(H,12,13)(H,15,16,17);1-5H

InChIKey

XXZIHIMQWQTWMV-UHFFFAOYSA-N

Smiles

c1(cc(OC(CCC(O)=O)=O)ccc1O)S(=O)(O)=O.c1ccncc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 2gm/kg (2000mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 11, Pg. 43, 1976.