Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: alpha-(Chloromethyl)-2-nitroimidazole-1-ethanol
RN: 13551-86-5
InChIKey: AANLIOPOVSJZLY-UHFFFAOYSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Mutation Data

Molecular Formula

  • C6-H8-Cl-N3-O3

Molecular Weight

  • 205.6002
 
* 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

Results Name

  • alpha-(Chloromethyl)-2-nitroimidazole-1-ethanol

Synonyms

  • 1-(3-Chloro-2-hydroxypropyl)-2-nitroimidazole
  • 5-23-04-00475 (Beilstein Handbook Reference)
  • alpha-(Chloromethyl)-2-nitroimidazole-1-ethanol
  • BRN 0613157
  • Ro-07-0269

Systematic Names

  • 1H-Imidazole-1-ethanol, alpha-(chloromethyl)-2-nitro-
  • Imidazole-1-ethanol, alpha-(chloromethyl)-2-nitro-

Registry Numbers

CAS Registry Number

  • 13551-86-5

System Generated Number

  • 0013551865

Structure Descriptors

InChI

1S/C6H8ClN3O3/c7-3-5(11)4-9-2-1-8-6(9)10(12)13/h1-2,5,11H,3-4H2

InChIKey

AANLIOPOVSJZLY-UHFFFAOYSA-N

Smiles

OC(CCl)Cn1ccnc1[N+](=O)[O-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 158mg/kg (158mg/kg)   Journal of Medicinal Chemistry. Vol. 17, Pg. 1019, 1974.
mouse LD50 oral 330mg/kg (330mg/kg)   Journal of Medicinal Chemistry. Vol. 17, Pg. 1019, 1974.
mouse LD50 unreported 180mg/kg (180mg/kg)   United States Patent Document. Vol. #4371540,

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 0.15 (none)   EXP
Water Solubility 1.24E+04 mg/L 25 EST
Vapor Pressure 6.14E-08 mm Hg 25 EST
Henry's Law Constant 7.18E-12 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 9.23E-12 cm3/molecule-sec 25 EST

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