1.0 2010-04-08 22:10:44 UTC 2019-11-26 03:08:27 UTC FDB013465 3alpha,4,7,7alpha-Tetrahydro-4-hydroxy-1H-isoindole-1,3(2H)-dione Potential food contaminant arising from the metabolism of Captan <ht>CXH76-I</ht>. Detected in milk. 3alpha,4,7,7alpha-Tetrahydro-4-hydroxy-1H-isoindole-1,3(2H)-dione is found in milk and milk products. 1,2,3,6-Tetrahydro-3-hydroxyphthalimide C8H9NO3 167.162 167.058243159 4-hydroxy-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione 4-hydroxy-3a,4,7,7a-tetrahydro-2H-isoindole-1,3-dione OC1C=CCC2C1C(=O)NC2=O InChI=1S/C8H9NO3/c10-5-3-1-2-4-6(5)8(12)9-7(4)11/h1,3-6,10H,2H2,(H,9,11,12) MLJWDNXRMUBJJU-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 Carboxylic acids and derivatives Hydrocarbon derivatives Isoindoles N-acylimines Organic oxides Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Pyrrolines Secondary alcohols Alcohol Aliphatic heteropolycyclic compound Azacycle Carbonyl group Carboxylic acid derivative Hydrocarbon derivative Isoindole Isoindolone N-acylimine Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Pyrroline Secondary alcohol logp -0.39 ALOGPS logs 0.11 ALOGPS solubility 2.17e+02 g/l ALOGPS logp -0.92 ChemAxon pka_strongest_acidic 10.09 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 4-hydroxy-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione ChemAxon average_mass 167.162 ChemAxon mono_mass 167.058243159 ChemAxon smiles OC1C=CCC2C1C(=O)NC2=O ChemAxon formula C8H9NO3 ChemAxon inchi InChI=1S/C8H9NO3/c10-5-3-1-2-4-6(5)8(12)9-7(4)11/h1,3-6,10H,2H2,(H,9,11,12) ChemAxon inchikey MLJWDNXRMUBJJU-UHFFFAOYSA-N ChemAxon polar_surface_area 66.4 ChemAxon refractivity 41.31 ChemAxon polarizability 15.55 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17676 Specdb::CMs 44074 Specdb::CMs 173926 Specdb::MsMs 92487 Specdb::MsMs 92488 Specdb::MsMs 92489 Specdb::MsMs 156120 Specdb::MsMs 156121 Specdb::MsMs 156122 Specdb::MsMs 2431594 Specdb::MsMs 2431595 Specdb::MsMs 2431596 Specdb::MsMs 2508094 Specdb::MsMs 2508095 Specdb::MsMs 2508096 Specdb::NmrOneD 128208 Specdb::NmrOneD 128209 Specdb::NmrOneD 128210 Specdb::NmrOneD 128211 Specdb::NmrOneD 128212 Specdb::NmrOneD 128213 Specdb::NmrOneD 128214 Specdb::NmrOneD 128215 Specdb::NmrOneD 128216 Specdb::NmrOneD 128217 Specdb::NmrOneD 128218 Specdb::NmrOneD 128219 Specdb::NmrOneD 128220 Specdb::NmrOneD 128221 Specdb::NmrOneD 128222 Specdb::NmrOneD 128223 Specdb::NmrOneD 128224 Specdb::NmrOneD 128225 Specdb::NmrOneD 128226 Specdb::NmrOneD 128227 HMDB34889 #<Reference:0x000055ce33304a88> Milk and milk products Unknown generic