2.0 2012-05-31 14:24:44 -0600 2015-06-03 17:19:12 -0600 ECMDB20048 M2MDB000897 2-Phenyl-1,3-propanediol monocarbamate 2-phenyl-1,3-propanediol monocarbamate is a member of the chemical class known as Aromatic Homomonocyclic Compounds. These are aromatic compounds containig only one ring, which is homocyclic. 1,3-Propanediol, 2-phenyl-, monocarbamate 1,3-Propanediol, 2-phenyl-, monocarbamic acid 2-Phenyl-1,3-propanediol monocarbamic acid 2-Phenyl-3-hydroxypropyl carbamate 2-Phenyl-3-hydroxypropyl carbamic acid C10H13NO3 195.2151 195.089543287 3-(C-hydroxycarbonimidoyloxy)-2-phenylpropan-1-ol 3-(C-hydroxycarbonimidoyloxy)-2-phenylpropan-1-ol 25451-53-0 OCC(COC(O)=N)C1=CC=CC=C1 InChI=1S/C10H13NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H2,11,13) JQVQIZWJBLGVRW-UHFFFAOYSA-N Outer membrane Inner membrane logp 0.27 ALOGPS logs -2.59 ALOGPS solubility 5.07e-01 g/l ALOGPS logp 1.36 ChemAxon pka_strongest_acidic 6.36 ChemAxon pka_strongest_basic 4.72 ChemAxon iupac 3-(C-hydroxycarbonimidoyloxy)-2-phenylpropan-1-ol ChemAxon average_mass 195.2151 ChemAxon mono_mass 195.089543287 ChemAxon smiles OCC(COC(O)=N)C1=CC=CC=C1 ChemAxon formula C10H13NO3 ChemAxon inchi InChI=1S/C10H13NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H2,11,13) ChemAxon inchikey JQVQIZWJBLGVRW-UHFFFAOYSA-N ChemAxon polar_surface_area 73.54 ChemAxon refractivity 62.96 ChemAxon polarizability 20.24 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 35118 Specdb::CMs 48149 Specdb::CMs 169731 Specdb::NmrOneD 250868 Specdb::NmrOneD 250869 Specdb::NmrOneD 250870 Specdb::NmrOneD 250871 Specdb::NmrOneD 250872 Specdb::NmrOneD 250873 Specdb::NmrOneD 250874 Specdb::NmrOneD 250875 Specdb::NmrOneD 250876 Specdb::NmrOneD 250877 Specdb::NmrOneD 250878 Specdb::NmrOneD 250879 Specdb::NmrOneD 250880 Specdb::NmrOneD 250881 Specdb::NmrOneD 250882 Specdb::NmrOneD 250883 Specdb::NmrOneD 250884 Specdb::NmrOneD 250885 Specdb::NmrOneD 250886 Specdb::NmrOneD 250887 Specdb::MsMs 27029 Specdb::MsMs 27030 Specdb::MsMs 27031 Specdb::MsMs 33587 Specdb::MsMs 33588 Specdb::MsMs 33589 213060 184751 C16586 PHENYLTHIOACETOHYDROXIMATE Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. 22080510 S-(hydroxymethyl)glutathione dehydrogenase P25437 FRMA_ECOLI frmA http://ecmdb.ca/proteins/P25437.xml Alcohol dehydrogenase, propanol-preferring P39451 ADHP_ECOLI adhP http://ecmdb.ca/proteins/P39451.xml 2-Phenyl-1,3-propanediol monocarbamate + NAD <> 3-Carbamoyl-2-phenylpropionaldehyde + NADH + Hydrogen ion R08306