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Substance Name: Imidazole, 2,4-dinitro-
RN: 5213-49-0
InChIKey: FLDSOXFRYVOGFK-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C3-H2-N4-O4

Molecular Weight

  • 158.073
 
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Names and Synonyms

Synonyms

  • 2,4-Dinitroimidazole
  • 2,5-Dinitroimidazole
  • Imidazole, 2,5-dinitro-
  • KA 121
  • NSC 342704

Systematic Names

  • 1H-Imidazole, 2,4-dinitro- (9CI)
  • Imidazole, 2,4-dinitro-

Registry Numbers

CAS Registry Number

  • 5213-49-0

System Generated Number

  • 0005213490

Structure Descriptors

InChI

1S/C3H2N4O4/c8-6(9)2-1-4-3(5-2)7(10)11/h1H,(H,4,5)

InChIKey

FLDSOXFRYVOGFK-UHFFFAOYSA-N

Smiles

c1(nc([N+](=O)[O-])[nH]c1)[N+](=O)[O-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 465mg/kg (465mg/kg)   Research Progress in Organic-Biological and Medicinal Chemistry. Vol. 2, Pg. 287, 1970.
mouse LD50 oral 860mg/kg (860mg/kg)   Research Progress in Organic-Biological and Medicinal Chemistry. Vol. 2, Pg. 287, 1970.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 0.2 (none)   EXP
Water Solubility 1.92E+04 mg/L 25 EST
Vapor Pressure 2.61E-06 mm Hg 25 EST
Henry's Law Constant 5.85E-11 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.93E-13 cm3/molecule-sec 25 EST

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