1.0 2011-09-21 00:15:01 UTC 2019-11-26 03:21:03 UTC FDB022503 4-Nitrophenol 4-Nitrophenol is a phenolic metabolite of environmental chemicals present in samples from the general population. 4-Nitrophenol measurement in urine is used in biological monitoring for establishing the presence and magnitude of exposures to pesticides. (PMID 15899376) (Methods in Biotechnology, 2006,61-78) [HMDB] 1-Hydroxy-4-nitrobenzene 4-Hydroxynitrobenzene 4-Nitrophenol Mononitrophenol Niphen p-Hydroxynitrobenzene p-Nitrophenol Paranitrophenol PNP C6H5NO3 139.1088 139.026943031 4-nitrophenol P-nitrophenol 100-02-7 OC1=CC=C(C=C1)[N+]([O-])=O InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H BTJIUGUIPKRLHP-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 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 Allyl-type 1,3-dipolar organic compound Aromatic homomonocyclic compound C-nitro compound 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 mononitrophenol Solid logp 1.93 ALOGPS logs -1.59 ALOGPS solubility 3.60e+00 g/l ALOGPS logp 1.61 ChemAxon pka_strongest_acidic 7.07 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac 4-nitrophenol ChemAxon average_mass 139.1088 ChemAxon mono_mass 139.026943031 ChemAxon smiles OC1=CC=C(C=C1)[N+]([O-])=O ChemAxon formula C6H5NO3 ChemAxon inchi InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H ChemAxon inchikey BTJIUGUIPKRLHP-UHFFFAOYSA-N ChemAxon polar_surface_area 63.37 ChemAxon refractivity 34.36 ChemAxon polarizability 12.22 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 98 Specdb::NmrTwoD 1607 Specdb::MsIr 45 Specdb::MsIr 61 Specdb::MsIr 1144 Specdb::MsIr 1145 Specdb::MsIr 1146 Specdb::MsMs 1475 Specdb::MsMs 1476 Specdb::MsMs 1477 Specdb::MsMs 5093 Specdb::MsMs 5094 Specdb::MsMs 5095 Specdb::MsMs 5096 Specdb::MsMs 5097 Specdb::MsMs 5098 Specdb::MsMs 5099 Specdb::MsMs 179451 Specdb::MsMs 179452 Specdb::MsMs 179453 Specdb::MsMs 181779 Specdb::MsMs 181780 Specdb::MsMs 181781 Specdb::MsMs 439100 Specdb::MsMs 448056 Specdb::MsMs 2231685 Specdb::MsMs 2232519 Specdb::MsMs 2235797 Specdb::MsMs 2237557 Specdb::MsMs 2237897 Specdb::MsMs 2239701 Specdb::MsMs 2240017 Specdb::NmrOneD 1666 Specdb::NmrOneD 2060 Specdb::NmrOneD 2749 Specdb::NmrOneD 4838 Specdb::NmrOneD 4839 Specdb::NmrOneD 146870 Specdb::NmrOneD 146871 Specdb::NmrOneD 146872 Specdb::NmrOneD 146873 Specdb::NmrOneD 146874 Specdb::NmrOneD 146875 Specdb::NmrOneD 146876 Specdb::NmrOneD 146877 Specdb::NmrOneD 146878 Specdb::NmrOneD 146879 Specdb::NmrOneD 146880 Specdb::NmrOneD 146881 Specdb::NmrOneD 146882 Specdb::NmrOneD 146883 Specdb::NmrOneD 146884 Specdb::NmrOneD 146885 Specdb::NmrOneD 146886 Specdb::NmrOneD 146887 Specdb::NmrOneD 146888 Specdb::NmrOneD 146889 Specdb::CMs 3080 Specdb::CMs 26794 Specdb::CMs 26795 Specdb::CMs 27370 Specdb::CMs 29039 Specdb::CMs 29570 Specdb::CMs 29772 Specdb::CMs 32200 Specdb::CMs 37986 Specdb::CMs 99668 Specdb::CMs 99669 Specdb::CMs 99670 Specdb::CMs 99671 Specdb::CMs 99672 Specdb::CMs 99673 Specdb::CMs 99674 Specdb::CMs 102533 Specdb::CMs 102534 Specdb::CMs 102535 Specdb::CMs 102536 Specdb::CMs 102537 Specdb::CMs 102538 Specdb::CMs 102539 Specdb::CMs 102540 Specdb::CMs 102541 HMDB01232 16836 NPO #<Reference:0x000055ce32413d58> #<Reference:0x000055ce32413ba0> #<Reference:0x000055ce324139e8> #<Reference:0x000055ce32413830> #<Reference:0x000055ce32413678> #<Reference:0x000055ce324134c0> #<Reference:0x000055ce32413308> #<Reference:0x000055ce32413150> #<Reference:0x000055ce32412f98> #<Reference:0x000055ce32412de0> #<Reference:0x000055ce32412c28> #<Reference:0x000055ce32412a70> #<Reference:0x000055ce324128b8> #<Reference:0x000055ce32412700> #<Reference:0x000055ce32412548> #<Reference:0x000055ce32412390> #<Reference:0x000055ce324121d8> #<Reference:0x000055ce32412020> 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 Milk (Cow) Type 2 specific 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 Lysophosphatidic acid phosphatase type 6 Q9NPH0 ACP6 Prostatic acid phosphatase P15309 ACPP Putative uncharacterized protein ACP1 B5MCC7 ACP1 Serum paraoxonase/arylesterase 1 P27169 PON1 Serum paraoxonase/arylesterase 2 Q15165 PON2 Serum paraoxonase/lactonase 3 Q15166 PON3 Testicular acid phosphatase Q9BZG2 ACPT