1.0 2011-09-21 01:37:48 UTC 2015-10-09 22:33:26 UTC FDB028314 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) is a potent tobacco-specific nitrosamine in animals. It has been suggested to play a role in human tobacco-related cancers. P450 1A2 catalyzed the formation of keto alcohol and 4-oxo-1-(3-pyridyl)-1-butanone (keto aldehyde) from NNK, with the keto alcohol being the major metabolite. Phenethyl isothiocyanate (PEITC0 is an effective inhibitor of the carcinogenicity or toxicity of chemicals that are activated by P450 1A2.( PMID: 8625495) [HMDB] 4-(Methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone 4-(Methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 4-(Methylnitrosoamino)-1-(3-pyridyl)-1-butanone 4-(N-Methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone NNK NNK (carcinogen) C10H13N3O2 207.2291 207.100776675 4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one nnk (carcinogen) 64091-91-4 CN(CCCC(=O)C1=CC=CN=C1)N=O InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3 FLAQQSHRLBFIEZ-UHFFFAOYSA-N belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Aryl alkyl ketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aromatic heteromonocyclic compounds Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Organic N-nitroso compounds Organic oxides Organopnictogen compounds Pyridines and derivatives Aromatic heteromonocyclic compound Aryl alkyl ketone Azacycle Heteroaromatic compound Hydrocarbon derivative Organic n-nitroso compound Organic nitrogen compound Organic nitroso compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Pyridine nitrosamine pyridines Solid logp 0.33 ALOGPS logs -2.28 ALOGPS solubility 1.09e+00 g/l ALOGPS logp 0.58 ChemAxon pka_strongest_acidic 15.47 ChemAxon pka_strongest_basic 3.96 ChemAxon iupac 4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one ChemAxon average_mass 207.2291 ChemAxon mono_mass 207.100776675 ChemAxon smiles CN(CCCC(=O)C1=CC=CN=C1)N=O ChemAxon formula C10H13N3O2 ChemAxon inchi InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3 ChemAxon inchikey FLAQQSHRLBFIEZ-UHFFFAOYSA-N ChemAxon polar_surface_area 62.63 ChemAxon refractivity 57.25 ChemAxon polarizability 21.12 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 4 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15815 Specdb::CMs 133881 Specdb::CMs 141615 Specdb::MsIr 2528 Specdb::MsIr 2529 Specdb::NmrOneD 2044 Specdb::NmrOneD 166625 Specdb::NmrTwoD 1978 Specdb::MsMs 65130 Specdb::MsMs 65131 Specdb::MsMs 65132 Specdb::MsMs 122466 Specdb::MsMs 122467 Specdb::MsMs 122468 Specdb::MsMs 2783731 Specdb::MsMs 2783732 Specdb::MsMs 2783733 Specdb::MsMs 2922070 Specdb::MsMs 2922071 Specdb::MsMs 2922072 HMDB11603 32692 0QA #<Reference:0x000055ce3347fcc8> Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823 Carbonyl reductase [NADPH] 1 P16152 CBR1 Carbonyl reductase [NADPH] 3 O75828 CBR3 Corticosteroid 11-beta-dehydrogenase isozyme 1 P28845 HSD11B1