Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: 3-Buten-2-one, 3-(5-chloro-2-(2-(diethylamino)ethoxy)phenoxy)-4-phenyl-, citrate (1:1), (Z)-
RN: 106064-11-3
InChIKey: PMCOAKVXCMEQPN-XGRJIHFXSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C22-H26-Cl-N-O3.C6-H8-O7

Molecular Weight

  • 580.027
 
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

Names and Synonyms

Synonym

  • (Z)-3-(5-Chloro-2-(2-(diethylamino)ethoxy)phenoxy)-4-phenyl-3-buten-2-one citrate (1:1)

Systematic Name

  • 3-Buten-2-one, 3-(5-chloro-2-(2-(diethylamino)ethoxy)phenoxy)-4-phenyl-, citrate (1:1), (Z)-

Registry Numbers

CAS Registry Number

  • 106064-11-3

System Generated Number

  • 0106064113

Molecular Formulas

Molecular Formula

  • C22-H26-Cl-N-O3.C6-H8-O7

Molecular Formula Fragments

  • C22-H26-Cl-N-O3
  • C6-H8-O7
  • COMPONENT

Structure Descriptors

InChI

1S/C22H26ClNO3.C6H8O7/c1-4-24(5-2)13-14-26-20-12-11-19(23)16-22(20)27-21(17(3)25)15-18-9-7-6-8-10-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-12,15-16H,4-5,13-14H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b21-15-;

InChIKey

PMCOAKVXCMEQPN-XGRJIHFXSA-N

Smiles

c1(c(ccc(c1)Cl)OCC[NH+](CC)CC)O\C(=C/c1ccccc1)C(C)=O.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 170mg/kg (170mg/kg)   Journal of Medicinal Chemistry. Vol. 30, Pg. 773, 1987.