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Substance Name: Benzoic acid, 4-((2-(4-chlorophenoxy)-1-oxopropyl)amino)-, 2-(diethylamino)ethyl ester, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
RN: 54451-30-8
InChIKey: WPYHDISDADHQHB-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C22-H27-Cl-N2-O4.C6-H8-O7

Molecular Weight

  • 611.041
 
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Names and Synonyms

Synonym

  • 4-((2-(4-Chlorophenoxy)-1-oxopropyl)amino)benzoic acid 2-(diethylamino)ethyl ester citrate

Systematic Name

  • Benzoic acid, 4-((2-(4-chlorophenoxy)-1-oxopropyl)amino)-, 2-(diethylamino)ethyl ester, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)

Registry Numbers

CAS Registry Number

  • 54451-30-8

System Generated Number

  • 0054451308

Molecular Formulas

Molecular Formula

  • C22-H27-Cl-N2-O4.C6-H8-O7

Molecular Formula Fragments

  • C22-H27-Cl-N2-O4
  • C6-H8-O7
  • COMPONENT

Structure Descriptors

InChI

1S/C22H27ClN2O4.C6H8O7/c1-4-25(5-2)14-15-28-22(27)19-8-6-7-9-20(19)24-21(26)16(3)29-18-12-10-17(23)11-13-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,26);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

InChIKey

WPYHDISDADHQHB-UHFFFAOYSA-N

Smiles

c1(c(NC([C@@H](Oc2ccc(Cl)cc2)C)=O)cccc1)C(OCC[NH+](CC)CC)=O.C([C@@](CC(=O)[O-])(C(O)=O)O)C(O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 2570mg/kg (2570mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 25, Pg. 1686, 1975.