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Substance Name: Isoquinoline, 1-(2-((p-chlorophenyl)sulfinyl)ethyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, fumarate (1:1)
RN: 22973-05-3
InChIKey: ZTRRERJAVLIXFA-WLHGVMLRSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C20-H24-Cl-N-O3-S.C4-H4-O4

Molecular Weight

  • 510.004
 
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Names and Synonyms

  • Isoquinoline, 1-(2-((p-chlorophenyl)sulfinyl)ethyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, fumarate (1:1)

Registry Numbers

CAS Registry Number

  • 22973-05-3

System Generated Number

  • 0022973053

Molecular Formulas

Molecular Formula

  • C20-H24-Cl-N-O3-S.C4-H4-O4

Molecular Formula Fragments

  • C20-H24-Cl-N-O3-S
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C20H24ClNO3S.C4H4O4/c1-22-10-8-14-12-19(24-2)20(25-3)13-17(14)18(22)9-11-26(23)16-6-4-15(21)5-7-16;5-3(6)1-2-4(7)8/h4-7,12-13,18H,8-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

InChIKey

ZTRRERJAVLIXFA-WLHGVMLRSA-N

Smiles

c12c(cc(OC)c(OC)c2)CC[N@@H+]([C@@H]1CC[S@@](c1ccc(Cl)cc1)=O)C.C(=C\C(=O)[O-])\C(O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 226mg/kg (226mg/kg)   Journal of Medicinal Chemistry. Vol. 12, Pg. 575, 1969.