1.0 2010-04-08 22:10:43 UTC 2019-11-26 03:08:27 UTC FDB013463 3alpha,4,5,7alpha-Tetrahydro-5-hydroxy-1H-isoindole-1,3(2H)-dione Potential food contaminant arising from the metabolism of Captan <ht>CXH76-I</ht>. Detected in milk. 3alpha,4,5,7alpha-Tetrahydro-5-hydroxy-1H-isoindole-1,3(2H)-dione is found in milk and milk products. 1,2,3,4-Tetrahydro-4-hydroxyphthalimide C8H9NO3 167.162 167.058243159 5-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-isoindole-1,3-dione 5-hydroxy-3a,4,5,7a-tetrahydro-2H-isoindole-1,3-dione OC1CC2C(C=C1)C(=O)NC2=O InChI=1S/C8H9NO3/c10-4-1-2-5-6(3-4)8(12)9-7(5)11/h1-2,4-6,10H,3H2,(H,9,11,12) GNUDNAYOODXBQP-UHFFFAOYSA-N belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. Isoindolones Organic compounds Organoheterocyclic compounds Isoindoles and derivatives Isoindolines Aliphatic heteropolycyclic compounds Azacyclic compounds Carbonyl compounds Dicarboximides Hydrocarbon derivatives Isoindoles Lactams N-unsubstituted carboxylic acid imides Organic oxides Organonitrogen compounds Organopnictogen compounds Pyrrolidine-2-ones Secondary alcohols 2-pyrrolidone Alcohol Aliphatic heteropolycyclic compound Azacycle Carbonyl group Carboxylic acid derivative Carboxylic acid imide Carboxylic acid imide, n-unsubstituted Dicarboximide Hydrocarbon derivative Isoindole Isoindolone Lactam Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrrolidine Pyrrolidone Secondary alcohol logp -0.56 ALOGPS logs -0.15 ALOGPS solubility 1.19e+02 g/l ALOGPS logp -1.1 ChemAxon pka_strongest_acidic 9.78 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac 5-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-isoindole-1,3-dione ChemAxon average_mass 167.162 ChemAxon mono_mass 167.058243159 ChemAxon smiles OC1CC2C(C=C1)C(=O)NC2=O ChemAxon formula C8H9NO3 ChemAxon inchi InChI=1S/C8H9NO3/c10-4-1-2-5-6(3-4)8(12)9-7(5)11/h1-2,4-6,10H,3H2,(H,9,11,12) ChemAxon inchikey GNUDNAYOODXBQP-UHFFFAOYSA-N ChemAxon polar_surface_area 66.4 ChemAxon refractivity 41.46 ChemAxon polarizability 15.45 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 95220 Specdb::MsMs 95221 Specdb::MsMs 95222 Specdb::MsMs 159414 Specdb::MsMs 159415 Specdb::MsMs 159416 Specdb::MsMs 2803842 Specdb::MsMs 2803843 Specdb::MsMs 2803844 Specdb::MsMs 2875181 Specdb::MsMs 2875182 Specdb::MsMs 2875183 Specdb::CMs 18660 Specdb::CMs 44073 Specdb::CMs 134564 Specdb::CMs 142298 Specdb::NmrOneD 128168 Specdb::NmrOneD 128169 Specdb::NmrOneD 128170 Specdb::NmrOneD 128171 Specdb::NmrOneD 128172 Specdb::NmrOneD 128173 Specdb::NmrOneD 128174 Specdb::NmrOneD 128175 Specdb::NmrOneD 128176 Specdb::NmrOneD 128177 Specdb::NmrOneD 128178 Specdb::NmrOneD 128179 Specdb::NmrOneD 128180 Specdb::NmrOneD 128181 Specdb::NmrOneD 128182 Specdb::NmrOneD 128183 Specdb::NmrOneD 128184 Specdb::NmrOneD 128185 Specdb::NmrOneD 128186 Specdb::NmrOneD 128187 HMDB34887 #<Reference:0x000055ce32a83f30> Milk and milk products Unknown generic