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Substance Name: Butyric acid, 4-(bis(2-chloroethyl)amino)-, 2,4,6-trinitrobenzenesulfonate
RN: 100700-27-4
InChIKey: RTUWHVZDCCZSAZ-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C8-H15-Cl2-N-O2.C6-H3-N3-O9

Molecular Weight

  • 521.285
 
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Names and Synonyms

Synonyms

  • 4-(Bis(2-chloroethyl)amino)butyric acid 2,4,6-trinitrobenzenesulfonate
  • 4-(Bis(2-chloroethyl)amino)butyric acid picrylsulfonate

Systematic Name

  • Butyric acid, 4-(bis(2-chloroethyl)amino)-, 2,4,6-trinitrobenzenesulfonate

Registry Numbers

CAS Registry Number

  • 100700-27-4

System Generated Number

  • 0100700274

Molecular Formulas

Molecular Formula

  • C8-H15-Cl2-N-O2.C6-H3-N3-O9

Molecular Formula Fragments

  • C6-H3-N3-O9
  • C8-H15-Cl2-N-O2
  • COMPONENT

Structure Descriptors

InChI

1S/C8H15Cl2NO2.C6H3N3O9S/c9-3-6-11(7-4-10)5-1-2-8(12)13;10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h1-7H2,(H,12,13);1-2H,(H,16,17,18)

InChIKey

RTUWHVZDCCZSAZ-UHFFFAOYSA-N

Smiles

c1(c(cc([N+](=O)[O-])cc1[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-].[NH+](CCCC(O)=O)(CCCl)CCCl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 intraperitoneal 3mg/kg (3mg/kg)   Chemical and Pharmaceutical Bulletin. Vol. 8, Pg. 732, 1960.