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Substance Name: Propanoic acid, 3-sulfino-, compd. with benzeneethanamine (1:2)
RN: 171359-17-4
InChIKey: YRIRIOIZMRCSKU-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C3-H6-O4-S.2C8-H11-N

Molecular Weight

  • 380.5062
 
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Names and Synonyms

Synonyms

  • 3-Sulfinopropanoic acid compd. with benzeneethanamine (1:2)
  • Benzeneethanamine, 3-sulfinopropanoate (2:1)
  • Bis(2-phenylethylammonium) salt of beta-sulfinopropionic acid

Systematic Name

  • Propanoic acid, 3-sulfino-, compd. with benzeneethanamine (1:2)

Registry Numbers

CAS Registry Number

  • 171359-17-4

System Generated Number

  • 0171359174

Molecular Formulas

Molecular Formula

  • C3-H6-O4-S.2C8-H11-N

Molecular Formula Fragments

  • C3-H6-O4-S
  • C8-H11-N
  • COMPONENT

Structure Descriptors

InChI

1S/2C8H11N.C3H6O4S/c2*9-7-6-8-4-2-1-3-5-8;4-3(5)1-2-8(6)7/h2*1-5H,6-7,9H2;1-2H2,(H,4,5)(H,6,7)

InChIKey

YRIRIOIZMRCSKU-UHFFFAOYSA-N

Smiles

c1ccc(cc1)CCN.c1ccc(cc1)CCN.C(CS(=O)O)C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 50mg/kg (50mg/kg)   Pharmaceutical Chemistry Journal Vol. 28, Pg. 47, 1994.