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Substance Name: JB-11 isethionate
RN: 82935-04-4
InChIKey: YATKEMOVGUXIDY-UHFFFAOYSA-N

Molecular Formula

  • C19-H23-N5-O3.C2-H6-O4-S

Molecular Weight

  • 495.5541
 
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Names and Synonyms

Results Name

  • JB-11 isethionate

Synonyms

  • JB-11 isethionate
  • NSC 328564

Systematic Name

  • Ethanesulfonic acid, 2-hydroxy-, compd. with 5-methyl-6-(((3,4,5-trimethoxyphenyl)amino)methyl)-2,4-quinazolinediamine (1:1)

Registry Numbers

CAS Registry Number

  • 82935-04-4

System Generated Number

  • 0082935044

Molecular Formulas

Molecular Formula

  • C19-H23-N5-O3.C2-H6-O4-S

Molecular Formula Fragments

  • C19-H23-N5-O3
  • C2-H6-O4-S
  • COMPONENT

Structure Descriptors

InChI

1S/C19H23N5O3.C2H6O4S/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3;3-1-2-7(4,5)6/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24);3H,1-2H2,(H,4,5,6)

InChIKey

YATKEMOVGUXIDY-UHFFFAOYSA-N

Smiles

Cc1c(ccc2c1c(nc(n2)N)N)CNc3cc(c(c(c3)OC)OC)OC.C(CS(=O)(=O)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 180mg/kg (180mg/kg)   National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program. Vol. JAN1986,
mouse LD50 intravenous 55550ug/kg (55.55mg/kg)   National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program. Vol. JAN1986,