1.0 2011-09-21 00:24:23 UTC 2015-07-21 06:57:30 UTC FDB023081 4-Nitrocatechol 4-Nitrocatechol is the by-product of the hydroxylation of 4-Nitrophenol by the human cytochrome P450 (CYP) 2E1. This reaction is a useful metabolic marker for the presence of functional cytochrome P450 2E1 in mammalian cell microsomes. Hepatic and extrahepatic microsomal cytochrome P450 isozymes further catalyze the reduction of p-nitrocatechol to p-aminophenol. (PMID: 8267647, 8214571, 8267647) [HMDB] 1,2-Dihydroxy-4-nitrobenzene 3,4-Dihydroxy-1-nitrobenzene 3,4-Dihydroxynitrobenzene 4-Nitro-1,2-benzenediol 4-Nitro-1,2-dihydroxybenzene 4-nitro-Pyrocatechol4-Nitropyrocatechol NSC 80651 4-Nitrobenzcatechin 4-Nitrocatechol ok 4-Nitropyrocatechol p-Nitrocatechol C6H5NO4 155.1082 155.021857653 4-nitrobenzene-1,2-diol 4-nitrocatechol 3316-09-4 OC1=CC=C(C=C1O)[N+]([O-])=O InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H XJNPNXSISMKQEX-UHFFFAOYSA-N belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms. Nitrophenols Organic compounds Benzenoids Phenols Nitrophenols Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Catechols Hydrocarbon derivatives Nitroaromatic compounds Nitrobenzenes Organic oxides Organic oxoazanium compounds Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Allyl-type 1,3-dipolar organic compound Aromatic homomonocyclic compound C-nitro compound Catechol Hydrocarbon derivative Monocyclic benzene moiety Nitroaromatic compound Nitrobenzene Nitrophenol Organic 1,3-dipolar compound Organic nitro compound Organic nitrogen compound Organic oxide Organic oxoazanium Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound C-nitro compound a catechol a nitroaromatic compound catechols Solid logp 1.26 ALOGPS logs -1.30 ALOGPS solubility 7.76e+00 g/l ALOGPS logp 1.31 ChemAxon pka_strongest_acidic 7.18 ChemAxon pka_strongest_basic -6.4 ChemAxon iupac 4-nitrobenzene-1,2-diol ChemAxon average_mass 155.1082 ChemAxon mono_mass 155.021857653 ChemAxon smiles OC1=CC=C(C=C1O)[N+]([O-])=O ChemAxon formula C6H5NO4 ChemAxon inchi InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H ChemAxon inchikey XJNPNXSISMKQEX-UHFFFAOYSA-N ChemAxon polar_surface_area 83.6 ChemAxon refractivity 36.34 ChemAxon polarizability 13.12 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 8850 Specdb::CMs 32216 Specdb::CMs 38495 Specdb::CMs 99785 Specdb::CMs 102556 Specdb::CMs 102557 Specdb::CMs 135678 Specdb::CMs 143412 Specdb::MsMs 262224 Specdb::MsMs 262225 Specdb::MsMs 262226 Specdb::MsMs 282156 Specdb::MsMs 282157 Specdb::MsMs 282158 Specdb::MsMs 2232222 Specdb::MsMs 2812223 Specdb::MsMs 2812224 Specdb::MsMs 2812225 Specdb::MsMs 2896794 Specdb::MsMs 2896795 Specdb::MsMs 2896796 Specdb::MsIr 1844 Specdb::MsIr 1845 Specdb::MsIr 1846 Specdb::NmrOneD 129018 Specdb::NmrOneD 129019 Specdb::NmrOneD 129020 Specdb::NmrOneD 129021 Specdb::NmrOneD 129022 Specdb::NmrOneD 129023 Specdb::NmrOneD 129024 Specdb::NmrOneD 129025 Specdb::NmrOneD 129026 Specdb::NmrOneD 129027 Specdb::NmrOneD 129028 Specdb::NmrOneD 129029 Specdb::NmrOneD 129030 Specdb::NmrOneD 129031 Specdb::NmrOneD 129032 Specdb::NmrOneD 129033 Specdb::NmrOneD 129034 Specdb::NmrOneD 129035 Specdb::NmrOneD 129036 Specdb::NmrOneD 129037 HMDB02916 16318 4NC #<Reference:0x000055ce322d7480> #<Reference:0x000055ce322d72c8> 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