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Substance Name: (S)-N'-Nitrosonornicotine
RN: 16543-55-8
UNII: X656TZ86DX
InChIKey: XKABJYQDMJTNGQ-VIFPVBQESA-N

Note

  • A potent carcinogen in laboratory animals.

Molecular Formula

  • C9-H11-N3-O

Molecular Weight

  • 177.2059
 

Classification Codes

Classification Codes

  • Carcinogens
  • Mutation Data
  • Noxae
  • Tumor Data

Superlist Classification Codes

  • Overall Carcinogenic Evaluation: Group 2B
  • Reasonably Anticipated to be a Carcinogen
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Names and Synonyms

Results Name

  • (S)-N'-Nitrosonornicotine

Name of Substance

  • N'-Nitrosonornicotine
  • N-Nitrosonornicotine

Synonyms

  • (S)-N'-Nitrosonornicotine
  • (S)-NNN
  • 1'-Demethyl-1'-nitrosonicotine
  • 1'-Desmethyl-1'-nitrosonicotine
  • 1'-Nitroso-1'-demethylnicotine
  • 1'-Nitrosonornicotine
  • 1-Nitroso-2-(3-pyridyl)pyrrolidine
  • 3-(1-Nitroso-2-pyrrolidinyl)pyridine
  • anti-N'-Nitrosonornicotine
  • CCRIS 1218
  • HSDB 5114
  • N'-Nitrosonornicotine
  • N-Nitrosonornicotine
  • Nicotine, 1'-demethyl-1'-nitroso-
  • Nicotine, 1'-nitroso-1'-demethyl-
  • Nitrosonornicotine
  • NNN
  • Pyridine, 3-(1-nitroso-2-pyrrolidinyl)-, (S)-
  • UNII-X656TZ86DX

Systematic Names

  • N'-Nitrosonornicotine
  • Nicotine, 1'-demethyl-1'-nitroso-
  • Pyridine, 3-((2S)-1-nitroso-2-pyrrolidinyl)-

Superlist Names

  • N-Nitrosonornicotine
  • Pyridine, 3-(1-nitroso-2-pyrrolidinyl)-, (S)-

Registry Numbers

CAS Registry Number

  • 16543-55-8

FDA UNII

  • X656TZ86DX

Other Registry Numbers

  • 53759-22-1
  • 64162-57-8
  • 64162-58-9

System Generated Number

  • 0016543558

Structure Descriptors

InChI

1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2/t9-/m0/s1

InChIKey

XKABJYQDMJTNGQ-VIFPVBQESA-N

Smiles

c1cc(cnc1)[C@@H]2CCCN2N=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1gm/kg (1000mg/kg)   Cancer Letters Vol. 46, Pg. 173, 1989.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 47 deg C   EXP
log P (octanol-water) 0.320 (none)   EST
Water Solubility 1.00E+06 mg/L 25 EST
Vapor Pressure 5.12E-04 mm Hg 25 EST
Henry's Law Constant 1.69E-10 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.06E-11 cm3/molecule-sec 25 EST

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