SAFETY INFORMATION
Signal word | Danger |
---|---|
Pictogram(s) |
Flame Flammables GHS02 Skull and Crossbones Acute Toxicity GHS06 Health Hazard GHS08 |
GHS Hazard Statements |
H225:Flammable liquids H370:Specific target organ toxicity, single exposure |
Precautionary Statement Codes |
P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking. P260:Do not breathe dust/fume/gas/mist/vapours/spray. P280:Wear protective gloves/protective clothing/eye protection/face protection. P311:Call a POISON CENTER or doctor/physician. P301+P310:IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. |
COMPUTED DESCRIPTORS
Molecular Weight | 209.24 g/mol |
---|---|
XLogP3 | 0.7 |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 5 |
Rotatable Bond Count | 5 |
Exact Mass | 209.116426730 g/mol |
Monoisotopic Mass | 209.116426730 g/mol |
Topological Polar Surface Area | 65.8 Ų |
Heavy Atom Count | 15 |
Formal Charge | 0 |
Complexity | 190 |
Isotope Atom Count | 0 |
Defined Atom Stereocenter Count | 0 |
Undefined Atom Stereocenter Count | 1 |
Defined Bond Stereocenter Count | 0 |
Undefined Bond Stereocenter Count | 0 |
Covalently-Bonded Unit Count | 1 |
Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol is a member of the class of nitrosamines that is butan-1-ol substituted by a pyridin-3-yl group at position 1 and by a methyl(nitroso)amino group at position 4. It is a major metabolite of nitrosamine 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK), which is a carcinogen found in tobacco and responsible for inducing lung cancer in smokers. It has a role as a biomarker, a human urinary metabolite and a carcinogenic agent. It is a member of pyridines, a nitrosamine and a secondary alcohol. It is functionally related to a 4-(N-nitrosomethylamino)-1-(3-pyridyl)butan-1-one.