1.0 2016-10-03 18:22:04 UTC 2020-05-11 20:42:32 UTC BMDB0011635 BMDB11635 p-Cresol sulfate p-Cresol sulfate, also known as P-cresyl-sulphate, belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. p-Cresol sulfate is possibly soluble (in water) and an extremely strong acidic compound (based on its pKa). p-Cresol sulfate is a potentially toxic compound. 4-Cresol sulfate Sulfuric acid mono-p-tolyl ester 4-Cresol sulfuric acid 4-Cresol sulphate 4-Cresol sulphuric acid Sulfate mono-p-tolyl ester Sulphate mono-p-tolyl ester Sulphuric acid mono-p-tolyl ester p-Cresol sulfuric acid p-Cresol sulphate p-Cresol sulphuric acid mono(4-Methylphenyl) sulfate p-Cresyl sulfate p-Cresyl sulphate p-Cresyl-sulfate p-Cresyl-sulphate p-Cresylsulfate p-Cresylsulphate p-Tolyl sulfate (6ci,7ci) p-Tolyl sulphate (6ci,7ci) Para-cresol sulfate Para-cresol sulphate Sulfuric acid mono(p-tolyl) ester (8ci) Sulfuric acid, mono(4-methylphenyl) ester C7H8O4S 188.201 188.014329434 (4-methylphenyl)oxidanesulfonic acid (4-methylphenyl)oxidanesulfonic acid 3233-58-7 CC1=CC=C(OS(O)(=O)=O)C=C1 InChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10) WGNAKZGUSRVWRH-UHFFFAOYSA-N belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Organic compounds Organic acids and derivatives Organic sulfuric acids and derivatives Arylsulfates Phenylsulfates Hydrocarbon derivatives Organic oxides Organooxygen compounds Phenoxy compounds Sulfuric acid monoesters Toluenes Aromatic homomonocyclic compound Benzenoid Hydrocarbon derivative Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenoxy compound Phenylsulfate Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Toluene Aromatic homomonocyclic compounds aryl sulfate Solid logp -0.55 ALOGPS logs -2.08 ALOGPS logp 1.71 ChemAxon pka_strongest_acidic -2 ChemAxon iupac (4-methylphenyl)oxidanesulfonic acid ChemAxon average_mass 188.201 ChemAxon mono_mass 188.014329434 ChemAxon smiles CC1=CC=C(OS(O)(=O)=O)C=C1 ChemAxon formula C7H8O4S ChemAxon inchi InChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10) ChemAxon inchikey WGNAKZGUSRVWRH-UHFFFAOYSA-N ChemAxon polar_surface_area 63.6 ChemAxon refractivity 43.07 ChemAxon polarizability 17.17 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 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 83487 Specdb::MsMs 83488 Specdb::MsMs 83489 Specdb::MsMs 145086 Specdb::MsMs 145087 Specdb::MsMs 145088 Specdb::MsMs 438698 Specdb::MsMs 2227042 Specdb::MsMs 2229374 Specdb::MsMs 2230078 Specdb::MsMs 2292825 Specdb::MsMs 2292826 Specdb::MsMs 2292827 Specdb::MsMs 2646747 Specdb::MsMs 2646748 Specdb::MsMs 2646749 Specdb::CMs 24081 Specdb::CMs 102715 Specdb::CMs 102716 Specdb::CMs 147254 Specdb::MsIr 2556 Specdb::MsIr 2557 Specdb::MsIr 2558 Specdb::NmrOneD 2052 Specdb::NmrOneD 93672 Specdb::NmrOneD 93673 Specdb::NmrOneD 93674 Specdb::NmrOneD 93675 Specdb::NmrOneD 93676 Specdb::NmrOneD 93677 Specdb::NmrOneD 93678 Specdb::NmrOneD 93679 Specdb::NmrOneD 93680 Specdb::NmrOneD 93681 Specdb::NmrOneD 93682 Specdb::NmrOneD 93683 Specdb::NmrOneD 93684 Specdb::NmrOneD 93685 Specdb::NmrOneD 93686 Specdb::NmrOneD 93687 Specdb::NmrOneD 93688 Specdb::NmrOneD 93689 Specdb::NmrOneD 93690 Specdb::NmrOneD 93691 Specdb::NmrOneD 166324 Specdb::NmrOneD 166329 Specdb::NmrOneD 166409 Specdb::NmrOneD 166410 Liver Metabolomics analysis was performed using GC-MS/LC-MS in multiparous Holstein dairy cows Shahzad K, Lopreiato V, Liang Y, Trevisi E, Osorio JS, Xu C, Loor JJ: Hepatic metabolomics and transcriptomics to study susceptibility to ketosis in response to prepartal nutritional management. J Anim Sci Biotechnol. 2019 Dec 18;10:96. doi: 10.1186/s40104-019-0404-z. eCollection 2019. 31867104 Milk Detected but not quantified in conventional whole milk Kurt J. Boudonck, Matthew W. Mitchell, Jacob Wulff and John A. Ryals. Characterization of the biochemical variability of bovine milk using metabolomics. Metabolomics (2009) 5:375?386 Milk Kurt J. Boudonck, Matthew W. Mitchell, Jacob Wulff, John A. Ryals. Characterization of the biochemical variability of bovine milk using metabolomics. Metabolomics (2009) 5:375-386 doi: 10.1007/s11306-009-0160-8 Placenta Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Urine Detected by NMR. Urine samples were from 32 Holstein cows that were fed crude protein. Bertram HC, Yde CC, Zhang X, Kristensen NB: Effect of dietary nitrogen content on the urine metabolite profile of dairy cows assessed by nuclear magnetic resonance (NMR)-based metabolomics. J Agric Food Chem. 2011 Dec 14;59(23):12499-505. doi: 10.1021/jf204201f. Epub 2011 Nov 17. 22059599 FDB028333 3806481 4615423 82914 C00052378 Kurt J. Boudonck, Matthew W. Mitchell, Jacob Wulff and John A. Ryals. Characterization of the biochemical variability of bovine milk using metabolomics. Metabolomics (2009) 5:375?386 Kurt J. Boudonck, Matthew W. Mitchell, Jacob Wulff, John A. Ryals. Characterization of the biochemical variability of bovine milk using metabolomics. Metabolomics (2009) 5:375-386 doi: 10.1007/s11306-009-0160-8