1.0
2011-09-21 00:15:16 UTC
2015-07-21 06:57:15 UTC
FDB022521
4-Oxo-4-(3-pyridyl)-butanamide
4-(3-pyridyl)-4-oxobutyramide (POBAM) is a metabolite of nicotine and cotinine degradation. (PMID: 9512938, 13872096) [HMDB]
4-(3-pyridyl)-4-oxobutyramide
4-oxo-4-(3-pyridyl)-butanamide
POBAM
C9H10N2O2
178.1879
178.074227574
4-oxo-4-(pyridin-3-yl)butanamide
4-oxo-4-(3-pyridyl)-butanamide
NC(=O)CCC(=O)C1=CN=CC=C1
InChI=1S/C9H10N2O2/c10-9(13)4-3-8(12)7-2-1-5-11-6-7/h1-2,5-6H,3-4H2,(H2,10,13)
DJEKVKGYYASXCW-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
Fatty amides
Heteroaromatic compounds
Hydrocarbon derivatives
Organic oxides
Organonitrogen compounds
Organopnictogen compounds
Primary carboxylic acid amides
Pyridines and derivatives
Aromatic heteromonocyclic compound
Aryl alkyl ketone
Azacycle
Carboxamide group
Carboxylic acid derivative
Fatty acyl
Fatty amide
Heteroaromatic compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organoheterocyclic compound
Organonitrogen compound
Organopnictogen compound
Primary carboxylic acid amide
Pyridine
a small molecule
Solid
logp
-0.45
logs
-1.19
solubility
1.15e+01 g/l
logp
-0.67
pka_strongest_acidic
14.5
pka_strongest_basic
3.81
iupac
4-oxo-4-(pyridin-3-yl)butanamide
average_mass
178.1879
mono_mass
178.074227574
smiles
NC(=O)CCC(=O)C1=CN=CC=C1
formula
C9H10N2O2
inchi
InChI=1S/C9H10N2O2/c10-9(13)4-3-8(12)7-2-1-5-11-6-7/h1-2,5-6H,3-4H2,(H2,10,13)
inchikey
DJEKVKGYYASXCW-UHFFFAOYSA-N
polar_surface_area
73.05
refractivity
47.02
polarizability
17.93
rotatable_bond_count
4
acceptor_count
3
donor_count
1
physiological_charge
0
formal_charge
0
Specdb::MsIr
1174
Specdb::MsIr
1175
Specdb::MsIr
1176
Specdb::CMs
21699
Specdb::CMs
162555
Specdb::NmrOneD
9042
Specdb::NmrOneD
9043
Specdb::NmrOneD
9044
Specdb::NmrOneD
9045
Specdb::NmrOneD
9046
Specdb::NmrOneD
9047
Specdb::NmrOneD
9048
Specdb::NmrOneD
9049
Specdb::NmrOneD
9050
Specdb::NmrOneD
9051
Specdb::NmrOneD
9052
Specdb::NmrOneD
9053
Specdb::NmrOneD
9054
Specdb::NmrOneD
9055
Specdb::NmrOneD
9056
Specdb::NmrOneD
9057
Specdb::NmrOneD
9058
Specdb::NmrOneD
9059
Specdb::NmrOneD
9060
Specdb::NmrOneD
9061
Specdb::MsMs
314245
Specdb::MsMs
314246
Specdb::MsMs
314247
Specdb::MsMs
359971
Specdb::MsMs
359972
Specdb::MsMs
359973
Specdb::MsMs
3037970
Specdb::MsMs
3037971
Specdb::MsMs
3037972
Specdb::MsMs
3105959
Specdb::MsMs
3105960
Specdb::MsMs
3105961
HMDB01267
#<Reference:0x00005556755a2e38>
#<Reference:0x00005556755a2c80>
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