Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Thionium
RN: 76597-98-3
InChIKey: MWDNZMWVENFVHT-UHFFFAOYSA-L

Classification Codes

  • Agricultural Chemical
  • Drug / Therapeutic Agent
  • Growth Regulator / Fertilizer

Molecular Formula

  • C32-H66-N2-O4-S.2Cl

Molecular Weight

  • 645.855
 
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

Names and Synonyms

Name of Substance

  • Thionium

Synonyms

  • 2,2'-Thiobis(N-(2-decyloxy)-2-oxoethyl)-N,N-dimethylethanaminium dichloride
  • Dichlorure de bis(N,N-dimethyl-N-carbodecyloxymethyl-N-ethylene-ammonium)-sulfure
  • Dichlorure de bis(N,N-dimethyl-N-carbodecyloxymethyl-N-ethylene-ammonium)-sulfure [French]
  • Thionium (surfactant)

Systematic Name

  • Ethanaminium, 2,2'-thiobis(N-(2-decyloxy)-2-oxoethyl)-N,N-dimethyl-, dichloride

Registry Numbers

CAS Registry Number

  • 76597-98-3

System Generated Number

  • 0076597983

Molecular Formulas

Molecular Formula

  • C32-H66-N2-O4-S.2Cl

Molecular Formula Fragments

  • C32-H66-N2-O4-S
  • Cl
  • COMPONENT

Structure Descriptors

InChI

1S/C32H66N2O4S.2ClH/c1-7-9-11-13-15-17-19-21-25-37-31(35)29-33(3,4)23-27-39-28-24-34(5,6)30-32(36)38-26-22-20-18-16-14-12-10-8-2;;/h7-30H2,1-6H3;2*1H/q+2;;/p-2

InChIKey

MWDNZMWVENFVHT-UHFFFAOYSA-L

Smiles

CCCCCCCCCCOC(C[N+](CCSCC[N+](CC(OCCCCCCCCCC)=O)(C)C)(C)C)=O.[ClH-].[ClH-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 54100ug/kg (54.1mg/kg)   French Demande Patent Document. Vol. #2485529,
mouse LD50 oral 1215mg/kg (1215mg/kg)   French Demande Patent Document. Vol. #2485529,
rat LD50 intraperitoneal 67700ug/kg (67.7mg/kg)   French Demande Patent Document. Vol. #2485529,
rat LD50 oral 2665mg/kg (2665mg/kg)   French Demande Patent Document. Vol. #2485529,