1.0 2011-09-21 00:15:35 UTC 2015-07-21 06:57:15 UTC FDB022540 Norcotinine Norcotinine is a metabolite of nicotine. It has been detected in smokers urine (about 1% of total nicotine and metabolites). Two pathways for its formation are possible, demethylation of cotinine or oxidative metabolism of nornicotine. Animal and human studies have demonstrated the existence of both of these pathways. [HMDB] (RS)-Norcotinine 5-(3-pyridinyl)-2-Pyrrolidinone demethylcotinine Norcotinine C9H10N2O 162.1885 162.079312952 5-(pyridin-3-yl)pyrrolidin-2-one 5-pyridin-3-ylpyrrolidin-2-one 17114-40-8 O=C1CCC(N1)C1=CN=CC=C1 InChI=1S/C9H10N2O/c12-9-4-3-8(11-9)7-2-1-5-10-6-7/h1-2,5-6,8H,3-4H2,(H,11,12) FXFANIORDKRCCA-UHFFFAOYSA-N belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Pyridines and derivatives Organic compounds Organoheterocyclic compounds Pyridines and derivatives Aromatic heteromonocyclic compounds Azacyclic compounds Cyclic carboximidic acids Heteroaromatic compounds Hydrocarbon derivatives Lactims Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Pyrrolines Aromatic heteromonocyclic compound Azacycle Cyclic carboximidic acid Heteroaromatic compound Hydrocarbon derivative Lactim Organic 1,3-dipolar compound Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Pyridine Pyrroline a secondary metabolite Solid logp 0.13 ALOGPS logs -1.10 ALOGPS solubility 1.29e+01 g/l ALOGPS logp -0.013 ChemAxon pka_strongest_acidic 13.76 ChemAxon pka_strongest_basic 4.79 ChemAxon iupac 5-(pyridin-3-yl)pyrrolidin-2-one ChemAxon average_mass 162.1885 ChemAxon mono_mass 162.079312952 ChemAxon smiles O=C1CCC(N1)C1=CN=CC=C1 ChemAxon formula C9H10N2O ChemAxon inchi InChI=1S/C9H10N2O/c12-9-4-3-8(11-9)7-2-1-5-10-6-7/h1-2,5-6,8H,3-4H2,(H,11,12) ChemAxon inchikey FXFANIORDKRCCA-UHFFFAOYSA-N ChemAxon polar_surface_area 41.99 ChemAxon refractivity 44.38 ChemAxon polarizability 16.72 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 1189 Specdb::MsIr 1190 Specdb::MsIr 1191 Specdb::CMs 23224 Specdb::CMs 172458 Specdb::NmrOneD 147230 Specdb::NmrOneD 147231 Specdb::NmrOneD 147232 Specdb::NmrOneD 147233 Specdb::NmrOneD 147234 Specdb::NmrOneD 147235 Specdb::NmrOneD 147236 Specdb::NmrOneD 147237 Specdb::NmrOneD 147238 Specdb::NmrOneD 147239 Specdb::NmrOneD 147240 Specdb::NmrOneD 147241 Specdb::NmrOneD 147242 Specdb::NmrOneD 147243 Specdb::NmrOneD 147244 Specdb::NmrOneD 147245 Specdb::NmrOneD 147246 Specdb::NmrOneD 147247 Specdb::NmrOneD 147248 Specdb::NmrOneD 147249 Specdb::MsMs 84207 Specdb::MsMs 84208 Specdb::MsMs 84209 Specdb::MsMs 145992 Specdb::MsMs 145993 Specdb::MsMs 145994 Specdb::MsMs 2744736 Specdb::MsMs 2744737 Specdb::MsMs 2744738 Specdb::MsMs 2937244 Specdb::MsMs 2937245 Specdb::MsMs 2937246 HMDB01297 #<Reference:0x000055ce331f5908> #<Reference:0x000055ce331f5750> #<Reference:0x000055ce331f5598> #<Reference:0x000055ce331f53e0> 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