1.0 2020-05-06 19:45:27 UTC 2020-05-07 14:45:35 UTC BMDB0109750 Phenylphosphate Monophenylphosphate Phenolic phosphate Phenylphosphoric acid Phosphoric acid, monophenyl ester Monophenylphosphoric acid Phenolic phosphoric acid Phosphate, monophenyl ester Phenylphosphate, disodium salt Phenylphosphate, dipotassium salt Phenylphosphate, ion (2-) Phenylphosphate, monopotassium salt Phenylphosphate Phenyl phosphoric acid C6H7O4P 174.0911 174.008195224 phenoxyphosphonic acid phenylphosphate 701-64-4 OP(O)(=O)OC1=CC=CC=C1 InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CMPQUABWPXYYSH-UHFFFAOYSA-N 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 Organic oxides Organooxygen compounds Phenoxy compounds Aromatic homomonocyclic compound Benzenoid Hydrocarbon derivative Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenoxy compound Phenyl phosphate Aromatic homomonocyclic compounds aryl phosphate logp 0.67 ALOGPS logs -1.36 ALOGPS logp 1.02 ChemAxon pka_strongest_acidic 1.79 ChemAxon iupac phenoxyphosphonic acid ChemAxon average_mass 174.0911 ChemAxon mono_mass 174.008195224 ChemAxon smiles OP(O)(=O)OC1=CC=CC=C1 ChemAxon formula C6H7O4P ChemAxon inchi InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) ChemAxon inchikey CMPQUABWPXYYSH-UHFFFAOYSA-N ChemAxon polar_surface_area 66.76 ChemAxon refractivity 38.91 ChemAxon polarizability 14.19 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge -2 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 32264 Specdb::CMs 108411 Specdb::CMs 120979 Specdb::NmrOneD 231398 Specdb::NmrOneD 231399 Specdb::NmrOneD 231400 Specdb::NmrOneD 231401 Specdb::NmrOneD 231402 Specdb::NmrOneD 231403 Specdb::NmrOneD 231404 Specdb::NmrOneD 231405 Specdb::NmrOneD 231406 Specdb::NmrOneD 231407 Specdb::NmrOneD 231408 Specdb::NmrOneD 231409 Specdb::NmrOneD 231410 Specdb::NmrOneD 231411 Specdb::NmrOneD 231412 Specdb::NmrOneD 231413 Specdb::NmrOneD 231414 Specdb::NmrOneD 231415 Specdb::NmrOneD 231416 Specdb::NmrOneD 231417 Specdb::MsMs 98136 Specdb::MsMs 98137 Specdb::MsMs 98138 Specdb::MsMs 162987 Specdb::MsMs 162988 Specdb::MsMs 162989 Specdb::MsMs 438269 Specdb::MsMs 438270 Specdb::MsMs 438271 Specdb::MsMs 438272 Specdb::MsMs 438273 Specdb::MsMs 446719 Specdb::MsMs 446720 Specdb::MsMs 446721 Specdb::MsMs 446722 Specdb::MsMs 446723 Specdb::MsMs 2232312 Specdb::MsMs 2234220 Specdb::MsMs 2234742 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 Mammary Gland 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 12267 C02734 DB03298 37548