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Substance Name: Urea, N-(2-chloroethyl)-N'-(2-hydroxycyclohexyl)-N-nitroso-, trans- (9CI)
RN: 58494-43-2
InChIKey: STQSMIAHSQBRBH-HTQZYQBOSA-N

Classification Code

  • Mutation Data

Molecular Formula

  • C9-H16-Cl-N3-O4

Molecular Weight

  • 249.6964
 
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Names and Synonyms

Synonyms

  • 1-(2-Chloroethyl)-3-(trans-2-hydroxycyclohexyl)-1-nitrosourea
  • N-(2-Chloroethyl)-N'-(trans-2-hydroxycyclohexyl)-N-nitrosourea
  • NSC 253947
  • trans-2-OH-CCNU

Systematic Names

  • Urea, 1-(2-chloroethyl)-3-(trans-2-hydroxycyclohexyl)-1-nitroso-
  • Urea, N-(2-chloroethyl)-N'-(2-hydroxycyclohexyl)-N-nitroso-, trans- (9CI)

Registry Numbers

CAS Registry Number

  • 58494-43-2

System Generated Number

  • 0058494432

Structure Descriptors

InChI

1S/C9H16ClN3O3/c10-5-6-13(12-16)9(15)11-7-3-1-2-4-8(7)14/h7-8,14H,1-6H2,(H,11,15)/t7-,8-/m1/s1

InChIKey

STQSMIAHSQBRBH-HTQZYQBOSA-N

Smiles

C1CC[C@H]([C@@H](C1)NC(=O)N(CCCl)N=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 90140ug/kg (90.14mg/kg)   National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program. Vol. JAN1986,

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 1.34 (none)   EXP
Water Solubility 1700 mg/L 25 EST
Vapor Pressure 1.64E-08 mm Hg 25 EST
Henry's Law Constant 6.76E-15 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.09E-11 cm3/molecule-sec 25 EST

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