1.0 2011-09-21 00:07:37 UTC 2019-11-26 03:21:01 UTC FDB022049 3-Furoic acid 3-Furoic acid is an organic acid regularly occurring in urine of healthy individuals. (PMID 2338430). 3-Furoic acid is also a compound found in honey and honeydew samples (PMID 11403496), and is a structural analog of nicotinic acid (niacin, a vitamin of the B complex). (PMID 12563315) [HMDB] 3-Carboxyfuran 3-Furancarboxylate 3-Furancarboxylic acid 3-Furanoate 3-Furanoic acid 3-Furoate 3-Furoic acid C5H4O3 112.0835 112.016043994 furan-3-carboxylic acid 3-furoic acid 488-93-7 OC(=O)C1=COC=C1 InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7) IHCCAYCGZOLTEU-UHFFFAOYSA-N belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom. Furoic acids Organic compounds Organoheterocyclic compounds Furans Furoic acid and derivatives Aromatic heteromonocyclic compounds Carboxylic acids Furan-3-carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organooxygen compounds Oxacyclic compounds Aromatic heteromonocyclic compound Carboxylic acid Carboxylic acid derivative Furan-3-carboxylic acid Furan-3-carboxylic acid or derivatives Furoic acid Heteroaromatic compound Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle furoic acid Solid logp 0.75 ALOGPS logs -0.57 ALOGPS solubility 3.01e+01 g/l ALOGPS logp 0.77 ChemAxon pka_strongest_acidic 4.31 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac furan-3-carboxylic acid ChemAxon average_mass 112.0835 ChemAxon mono_mass 112.016043994 ChemAxon smiles OC(=O)C1=COC=C1 ChemAxon formula C5H4O3 ChemAxon inchi InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7) ChemAxon inchikey IHCCAYCGZOLTEU-UHFFFAOYSA-N ChemAxon polar_surface_area 50.44 ChemAxon refractivity 25.83 ChemAxon polarizability 9.68 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrTwoD 1316 Specdb::MsIr 520 Specdb::MsIr 521 Specdb::MsIr 522 Specdb::CMs 11839 Specdb::CMs 37539 Specdb::CMs 136694 Specdb::CMs 144428 Specdb::CMs 1062755 Specdb::NmrOneD 1372 Specdb::NmrOneD 143910 Specdb::NmrOneD 143911 Specdb::NmrOneD 143912 Specdb::NmrOneD 143913 Specdb::NmrOneD 143914 Specdb::NmrOneD 143915 Specdb::NmrOneD 143916 Specdb::NmrOneD 143917 Specdb::NmrOneD 143918 Specdb::NmrOneD 143919 Specdb::NmrOneD 143920 Specdb::NmrOneD 143921 Specdb::NmrOneD 143922 Specdb::NmrOneD 143923 Specdb::NmrOneD 143924 Specdb::NmrOneD 143925 Specdb::NmrOneD 143926 Specdb::NmrOneD 143927 Specdb::NmrOneD 143928 Specdb::NmrOneD 143929 Specdb::MsMs 647 Specdb::MsMs 648 Specdb::MsMs 649 Specdb::MsMs 292132 Specdb::MsMs 292133 Specdb::MsMs 292134 Specdb::MsMs 332239 Specdb::MsMs 332240 Specdb::MsMs 332241 Specdb::MsMs 2246483 Specdb::MsMs 2247784 Specdb::MsMs 2248474 Specdb::MsMs 2249925 Specdb::MsMs 2250437 Specdb::MsMs 2251924 Specdb::MsMs 2333402 Specdb::MsMs 2333403 Specdb::MsMs 2333404 Specdb::MsMs 2631749 Specdb::MsMs 2631750 Specdb::MsMs 2631751 HMDB00444 30846 #<Reference:0x000055ce3263b130> #<Reference:0x000055ce3263af78> #<Reference:0x000055ce3263adc0> Anatidae Type 1 specific Anatidae 8830 Asparagus Type 1 specific Asparagus officinalis 4686 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