1.0 2016-09-30 22:32:48 UTC 2020-04-22 15:04:11 UTC BMDB0000559 BMDB00559 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate 3-Methoxy-4-hydroxyphenylethyleneglycol sulfuric acid 3-Methoxy-4-hydroxyphenylethyleneglycol sulphate 3-Methoxy-4-hydroxyphenylethyleneglycol sulphuric acid (3-Methoxy-4-hydroxyphenyl)ethylene glycol sulfate (3-Methoxy-4-hydroxyphenyl)ethylene glycol sulphate (3-Methoxy-4-hydroxyphenyl)glycol O-sulfate (3-Methoxy-4-hydroxyphenyl)glycol O-sulphate (3-Methoxy-4-hydroxyphenyl)glycol sulfate ester (3-Methoxy-4-hydroxyphenyl)glycol sulphate ester 3-Methoxy-4-hydroxyphenylglycol 4-sulfate 3-Methoxy-4-hydroxyphenylglycol 4-sulphate MOPEG sulfate MOPEG sulphate [4-(1,2-Dihydroxyethyl)-2-methoxyphenyl]oxidanesulfonate [4-(1,2-Dihydroxyethyl)-2-methoxyphenyl]oxidanesulphonate [4-(1,2-Dihydroxyethyl)-2-methoxyphenyl]oxidanesulphonic acid MOPEG sulfuric acid MOPEG sulphuric acid 1-[3-Methoxy-4-(sulfooxy)phenyl]-1,2-ethanediol 4-Hydroxy-3-methoxyphenylglycol sulfate HMPG Sulfate MHPG-SO4 C9H12O7S 264.252 264.030373428 [4-(1,2-dihydroxyethyl)-2-methoxyphenyl]oxidanesulfonic acid mopeg sulfate 3415-67-6 COC1=C(OS(O)(=O)=O)C=CC(=C1)C(O)CO InChI=1S/C9H12O7S/c1-15-9-4-6(7(11)5-10)2-3-8(9)16-17(12,13)14/h2-4,7,10-11H,5H2,1H3,(H,12,13,14) WUFPNASKMLJSND-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 1,2-diols Alkyl aryl ethers Anisoles Aromatic alcohols Hydrocarbon derivatives Methoxybenzenes Organic oxides Phenoxy compounds Primary alcohols Secondary alcohols Sulfuric acid monoesters 1,2-diol Alcohol Alkyl aryl ether Anisole Aromatic alcohol Aromatic homomonocyclic compound Benzenoid Ether Hydrocarbon derivative Methoxybenzene Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol ether Phenoxy compound Phenylsulfate Primary alcohol Secondary alcohol Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Aromatic homomonocyclic compounds Solid logp -1.51 ALOGPS logs -1.81 ALOGPS logp -2.3 ChemAxon pka_strongest_acidic -2.2 ChemAxon pka_strongest_basic -3 ChemAxon iupac [4-(1,2-dihydroxyethyl)-2-methoxyphenyl]oxidanesulfonic acid ChemAxon average_mass 264.252 ChemAxon mono_mass 264.030373428 ChemAxon smiles COC1=C(OS(O)(=O)=O)C=CC(=C1)C(O)CO ChemAxon formula C9H12O7S ChemAxon inchi InChI=1S/C9H12O7S/c1-15-9-4-6(7(11)5-10)2-3-8(9)16-17(12,13)14/h2-4,7,10-11H,5H2,1H3,(H,12,13,14) ChemAxon inchikey WUFPNASKMLJSND-UHFFFAOYSA-N ChemAxon polar_surface_area 113.29 ChemAxon refractivity 57.27 ChemAxon polarizability 24.14 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 6 ChemAxon donor_count 3 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::CMs 12984 Specdb::CMs 37623 Specdb::CMs 137734 Specdb::CMs 145468 Specdb::CMs 1065890 Specdb::CMs 1065892 Specdb::CMs 1065893 Specdb::CMs 1065895 Specdb::CMs 1065897 Specdb::CMs 1065899 Specdb::CMs 1065901 Specdb::CMs 1065903 Specdb::CMs 1065905 Specdb::CMs 1065907 Specdb::CMs 1065909 Specdb::MsMs 294532 Specdb::MsMs 294533 Specdb::MsMs 294534 Specdb::MsMs 335278 Specdb::MsMs 335279 Specdb::MsMs 335280 Specdb::MsMs 2697291 Specdb::MsMs 2697292 Specdb::MsMs 2697293 Specdb::MsMs 2981723 Specdb::MsMs 2981724 Specdb::MsMs 2981725 Specdb::NmrOneD 144330 Specdb::NmrOneD 144331 Specdb::NmrOneD 144332 Specdb::NmrOneD 144333 Specdb::NmrOneD 144334 Specdb::NmrOneD 144335 Specdb::NmrOneD 144336 Specdb::NmrOneD 144337 Specdb::NmrOneD 144338 Specdb::NmrOneD 144339 Specdb::NmrOneD 144340 Specdb::NmrOneD 144341 Specdb::NmrOneD 144342 Specdb::NmrOneD 144343 Specdb::NmrOneD 144344 Specdb::NmrOneD 144345 Specdb::NmrOneD 144346 Specdb::NmrOneD 144347 Specdb::NmrOneD 144348 Specdb::NmrOneD 144349 FDB022119 4039 4183 137054 5543