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Substance Name: Desmethylmisonidazole
RN: 13551-92-3
UNII: H3N358OVQW
InChIKey: NUGLIYXAARVRPQ-UHFFFAOYSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Mutagens
  • Mutation Data
  • Noxae
  • Radiation-Sensitizing Agents

Molecular Formula

  • C6-H9-N3-O4

Molecular Weight

  • 187.1541
 
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Names and Synonyms

Name of Substance

  • Desmethylmisonidazole

Synonyms

  • 1-(2,3-dihydroxypropyl)-2-nitroimidazole
  • 1-(2-Nitro-1-imidazolyl)-3-hydroxy-2-propanol
  • 3-(2-Nitro-1H-imidazol-1-yl)-1,2-propanediol
  • 3-(2-Nitroimidazol-1-yl)-1,2-propanediol
  • 5-23-04-00476 (Beilstein Handbook Reference)
  • BRN 0613156
  • Demethylmisonidazole
  • Desmethylmisonidazole
  • EINECS 236-932-1
  • NSC 261036
  • Ro 5-9963
  • SR 1530
  • UNII-H3N358OVQW

Systematic Names

  • 1,2-Propanediol, 3-(2-nitro-1H-imidazol-1-yl)-, (9CI)
  • 1,2-Propanediol, 3-(2-nitroimidazol-1-yl)-
  • 3-(2-Nitro-1H-imidazol-1-yl)propane-1,2-diol
  • 3-(2-Nitro-I-imidazolyl)-1,2-propanediol

Registry Numbers

CAS Registry Number

  • 13551-92-3

FDA UNII

  • H3N358OVQW

System Generated Number

  • 0013551923

Structure Descriptors

InChI

1S/C6H9N3O4/c10-4-5(11)3-8-2-1-7-6(8)9(12)13/h1-2,5,10-11H,3-4H2

InChIKey

NUGLIYXAARVRPQ-UHFFFAOYSA-N

Smiles

c1cn(c(n1)[N+](=O)[O-])CC(CO)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LDLo intravenous 1800mg/kg (1800mg/kg) GASTROINTESTINAL: NAUSEA OR VOMITING

BEHAVIORAL: FOOD INTAKE (ANIMAL)
National Technical Information Service. Vol. PB81-121204,
mouse LD50 intraperitoneal 2730mg/kg (2730mg/kg)   Radiation Research. Vol. 91, Pg. 186, 1982.
mouse LD50 unreported 3100mg/kg (3100mg/kg)   United States Patent Document. Vol. #4371540,
rat LD50 intravenous 2532mg/kg (2532mg/kg) GASTROINTESTINAL: CONTRACTION (ISOLATED TISSUE)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
National Technical Information Service. Vol. PB81-121212,
rat LD50 oral 5076mg/kg (5076mg/kg) LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

SKIN AND APPENDAGES (SKIN): HAIR: OTHER
National Technical Information Service. Vol. PB81-121212,

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) -0.96 (none)   EXP
Water Solubility 1.37E+05 mg/L 25 EST
Vapor Pressure 8.52E-09 mm Hg 25 EST
Henry's Law Constant 7.45E-13 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.02E-11 cm3/molecule-sec 25 EST

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