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85352-99-4 | 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol
CAS No: 85352-99-4 Catalog No: AG004U2B MDL No:
Product Description
Catalog Number:
AG004U2B
Chemical Name:
4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol
CAS Number:
85352-99-4
Molecular Formula:
C10H15N3O3
Molecular Weight:
225.2444
IUPAC Name:
N-[4-hydroxy-4-(1-oxidopyridin-1-ium-3-yl)butyl]-N-methylnitrous amide
InChI:
InChI=1S/C10H15N3O3/c1-12(11-15)6-3-5-10(14)9-4-2-7-13(16)8-9/h2,4,7-8,10,14H,3,5-6H2,1H3
InChI Key:
DKBKTKUNVONEGX-UHFFFAOYSA-N
SMILES:
O=NN(CCCC(c1ccc[n+](c1)[O-])O)C
Properties
Complexity:
216
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
225.111g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
225.248g/mol
Monoisotopic Mass:
225.111g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
78.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
Literature
| Title | Journal |
|---|---|
| Formation and distribution of NNK metabolites in an isolated perfused rat lung. | Drug metabolism and disposition: the biological fate of chemicals 20100501 |
| Biotransformation and transport of the tobacco-specific carcinogen 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) in bile duct-cannulated wild-type and Mrp2/Abcc2-deficient (TR ) Wistar rats. | Carcinogenesis 20071201 |
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