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Substance Name: Ethanone, 1-(4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-(methoxymethyl)phenyl)-, (E)-2-butenedioate (2:1) (salt)
RN: 104450-29-5
InChIKey: PQKJZXHAHZKJNO-WXXKFALUSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C16-H25-N-O4.1/2C4-H4-O4

Molecular Weight

  • 706.8246
 
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Names and Synonyms

  • Ethanone, 1-(4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-(methoxymethyl)phenyl)-, (E)-2-butenedioate (2:1) (salt)

Registry Numbers

CAS Registry Number

  • 104450-29-5

System Generated Number

  • 0104450295

Molecular Formulas

Molecular Formula

  • C16-H25-N-O4.1/2C4-H4-O4

Molecular Formula Fragments

  • C16-H25-N-O4
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/2C16H25NO4.C4H4O4/c2*1-11(2)17-8-15(19)10-21-16-6-5-13(12(3)18)7-14(16)9-20-4;5-3(6)1-2-4(7)8/h2*5-7,11,15,17,19H,8-10H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+

InChIKey

PQKJZXHAHZKJNO-WXXKFALUSA-N

Smiles

CC(C)NCC(COc1ccc(cc1COC)C(=O)C)O.CC(C)NCC(COc1ccc(cc1COC)C(=O)C)O.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous > 600mg/kg (600mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 50, Pg. 2289, 1985.