1.0 2016-09-30 22:43:48 UTC 2020-05-05 18:37:41 UTC BMDB0001300 BMDB01300 Nitrophenylphosphate Nitrophenylphosphoric acid 4-Nitrophenyl hydrogen phosphoric acid C6H5NO6P 218.0808 217.985448409 4-nitrophenyl hydrogen phosphate 4-nitrophenyl hydrogen phosphate OP([O-])(=O)OC1=CC=C(C=C1)N(=O)=O InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/p-1 XZKIHKMTEMTJQX-UHFFFAOYSA-M belongs to the class of organic compounds known as phenyl phosphates. These are aromatic organooxygen compounds containing a phosphate group, which is O-esterified with a phenyl group. Organic compounds Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Phenyl phosphates Hydrocarbon derivatives Nitroaromatic compounds Nitrobenzenes Organic anions Organic oxides Organic oxoazanium compounds Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Phenoxy compounds Aromatic homomonocyclic compound Benzenoid C-nitro compound Hydrocarbon derivative Monocyclic benzene moiety Nitroaromatic compound Nitrobenzene Organic anion Organic nitro compound Organic nitrogen compound Organic oxide Organic oxoazanium Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenoxy compound Phenyl phosphate Aromatic homomonocyclic compounds Solid logp 0.65 ALOGPS logs -1.77 ALOGPS logp 0.96 ChemAxon pka_strongest_acidic 1.78 ChemAxon iupac 4-nitrophenyl hydrogen phosphate ChemAxon average_mass 218.0808 ChemAxon mono_mass 217.985448409 ChemAxon smiles OP([O-])(=O)OC1=CC=C(C=C1)N(=O)=O ChemAxon formula C6H5NO6P ChemAxon inchi InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/p-1 ChemAxon inchikey XZKIHKMTEMTJQX-UHFFFAOYSA-M ChemAxon polar_surface_area 115.41 ChemAxon refractivity 45.11 ChemAxon polarizability 16.33 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge -2 ChemAxon formal_charge -1 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1350763 Specdb::MsMs 1350764 Specdb::MsMs 1350765 Liver 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under corn stover based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 Liver 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under alfalfa hay based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 3313668 Kirchberger J; Kopperschlager G Purification of impure 4-nitrophenylphosphate preparations. Zeitschrift fur medizinische Laboratoriumsdiagnostik (1985), 26(3), 176-7.