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Substance Name: 2(5H)-Thiophenone, 3-acetyl-4-hydroxy-5-(p-nitrobenzylidene)
RN: 10586-40-0
InChIKey: AJKHFUZRORKAKM-POHAHGRESA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C13-H9-N-O5-S

Molecular Weight

  • 291.282
 
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Names and Synonyms

Synonyms

  • 2(5H)-Thiophenone, 3-acetyl-4-hydroxy-5-((4-nitrophenyl)methylene)-
  • 2,4-Pentadienoic acid, 2-acetyl-3-hydroxy-4-mercapto-5-(p-nitrophenyl)-, gamma-(thio lactone)
  • 3-Acetyl-5-p-nitrobenzylidene-2,5-dihydro-4-hydroxy-2-oxothiophen
  • BRN 1257444
  • ICI 41141

Systematic Name

  • 2(5H)-Thiophenone, 3-acetyl-4-hydroxy-5-(p-nitrobenzylidene)

Registry Numbers

CAS Registry Number

  • 10586-40-0

System Generated Number

  • 0010586400

Structure Descriptors

InChI

1S/C13H9NO5S/c1-7(15)11-12(16)10(20-13(11)17)6-8-2-4-9(5-3-8)14(18)19/h2-6,16H,1H3/b10-6-

InChIKey

AJKHFUZRORKAKM-POHAHGRESA-N

Smiles

C1(C(=C(\C(S1)=C\c1ccc(cc1)[N+](=O)[O-])O)C(=O)C)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mammal (species unspecified) LDLo oral 100mg/kg (100mg/kg)   Journal of the Chemical Society, Section C: Organic. Vol. (12), Pg. 1501, 1968.