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Substance Name: 3-Buten-2-one, 3-(4-(2-(diethylamino)ethoxy)phenoxy)-4-phenyl-, citrate (1:1), (Z)-
RN: 106063-70-1
InChIKey: WTZPAPRXKGPAKD-JJECXDOKSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C22-H27-N-O3.C6-H8-O7

Molecular Weight

  • 545.581
 
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Names and Synonyms

Synonym

  • (Z)-3-(4-(2-(Diethylamino)ethoxy)phenoxy)-4-phenyl-3-buten-2-one citrate

Systematic Name

  • 3-Buten-2-one, 3-(4-(2-(diethylamino)ethoxy)phenoxy)-4-phenyl-, citrate (1:1), (Z)-

Registry Numbers

CAS Registry Number

  • 106063-70-1

System Generated Number

  • 0106063701

Molecular Formulas

Molecular Formula

  • C22-H27-N-O3.C6-H8-O7

Molecular Formula Fragments

  • C22-H27-N-O3
  • C6-H8-O7
  • COMPONENT

Structure Descriptors

InChI

1S/C22H27NO3.C6H8O7/c1-4-23(5-2)15-16-25-20-11-13-21(14-12-20)26-22(18(3)24)17-19-9-7-6-8-10-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-14,17H,4-5,15-16H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b22-17-;

InChIKey

WTZPAPRXKGPAKD-JJECXDOKSA-N

Smiles

c1(O\C(=C/c2ccccc2)C(C)=O)ccc(cc1)OCC[NH+](CC)CC.C(CC(O)=O)(CC(O)=O)(C(=O)[O-])O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 163mg/kg (163mg/kg)   Journal of Medicinal Chemistry. Vol. 30, Pg. 773, 1987.