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Substance Name: Ethyl dibunate [USAN:INN:BAN]
RN: 5560-69-0
UNII: 357SRL1981
InChIKey: ZAMACTJOCIFTPJ-UHFFFAOYSA-N

Classification Codes

  • Antitussive
  • Drug / Therapeutic Agent

Molecular Formula

  • C20-H28-O3-S

Molecular Weight

  • 348.5042
 
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Names and Synonyms

Name of Substance

  • Ethyl dibunate
  • Ethyl dibunate [USAN:INN:BAN]

Synonyms

  • Aethyli dibunas
  • BRN 2393311
  • Dibunate d'ethyle
  • Dibunate d'ethyle [INN-French]
  • Dibunato de etilo
  • Dibunato de etilo [INN-Spanish]
  • EINECS 226-931-4
  • Ethyl 3,6-bis(1,1-dimethylethyl)-1-naphthalenesulfonate
  • Ethyl 3,6-di-tert-butyl-1-naphthalenesulfonate
  • Ethyl dibunate
  • Ethylis dibunas
  • Ethylis dibunas [INN-Latin]
  • NDR 304
  • Neodyne
  • Tussets
  • UNII-357SRL1981

Systematic Names

  • 1-Naphthalenesulfonic acid, 3,6-bis(1,1-dimethylethyl)-, ethyl ester
  • 1-Naphthalenesulfonic acid, 3,6-di-tert-butyl-, ethyl ester (8CI)
  • Ethyl dibunate

Registry Numbers

CAS Registry Number

  • 5560-69-0

FDA UNII

  • 357SRL1981

System Generated Number

  • 0005560690

Structure Descriptors

InChI

1S/C20H28O3S/c1-8-23-24(21,22)18-13-16(20(5,6)7)12-14-11-15(19(2,3)4)9-10-17(14)18/h9-13H,8H2,1-7H3

InChIKey

ZAMACTJOCIFTPJ-UHFFFAOYSA-N

Smiles

c1(c2c(cc(c1)C(C)(C)C)cc(C(C)(C)C)cc2)S(OCC)(=O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral > 5gm/kg (5000mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Archives Internationales de Pharmacodynamie et de Therapie. Vol. 165, Pg. 410, 1967.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 138.5 deg C   EXP
log P (octanol-water) 6.400 (none)   EST
Atmospheric OH Rate Constant 1.40E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.