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Substance Name: Propanoic acid, 2-(4-chlorophenoxy)-2-methyl-, 4-(((4-methylphenyl)sulfonyl)oxy)-3-sulfophenyl ester, compd. with piperazine (2:1)
RN: 59687-39-7
InChIKey: NTMHNXGVXKITIP-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C46-H42-Cl2-O18-S4.C4-H10-N2

Molecular Weight

  • 1168.1268
 
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Names and Synonyms

  • Propanoic acid, 2-(4-chlorophenoxy)-2-methyl-, 4-(((4-methylphenyl)sulfonyl)oxy)-3-sulfophenyl ester, compd. with piperazine (2:1)

Registry Numbers

CAS Registry Number

  • 59687-39-7

System Generated Number

  • 0059687397

Molecular Formulas

Molecular Formula

  • C46-H42-Cl2-O18-S4.C4-H10-N2

Molecular Formula Fragments

  • C4-H10-N2
  • C46-H42-Cl2-O18-S4
  • COMPONENT

Structure Descriptors

InChI

1S/2C23H21ClO9S2.C4H10N2/c2*1-15-4-11-19(12-5-15)35(29,30)33-20-13-10-18(14-21(20)34(26,27)28)31-22(25)23(2,3)32-17-8-6-16(24)7-9-17;1-2-6-4-3-5-1/h2*4-14H,1-3H3,(H,26,27,28);5-6H,1-4H2

InChIKey

NTMHNXGVXKITIP-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2S(=O)(=O)O)OC(=O)C(C)(C)Oc3ccc(cc3)Cl.Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2S(=O)(=O)O)OC(=O)C(C)(C)Oc3ccc(cc3)Cl.C1CNCCN1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 3200mg/kg (3200mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 11, Pg. 43, 1976.