compound 0085494

Properties Image MNX_ID MNXM1138071 reference envipathM:...659c4db3f0aa formula C12H12Cl5O5 global charge -1 mol weight 413.488 InChIKey KQCKGVPHUATPKU-UHFFFAOYSA-M InChI InChI=1S/C12H13Cl5O5/c13-4-2-9(14)5-3(6(18)8(19)20)1-10(21,22)7(5)11(4,15)12(9,16)17/h3-7,18,21-22H,1-2H2,(H,19,20)/p-1 SMILES O=C([O-])C(O)C1CC(O)(O)C2C1C1(Cl)CC(Cl)C2(Cl)C1(Cl)Cl MNX internals InChI (mnx) InChI=1/C12H13Cl5O5/c13-4-2-9(14)5-3(6(18)8(19)20)1-10(21,22)7(5)11(4,15)12(9,16)17/h3-7,18,21-22H,1-2H2,(H,19,20)/t3?,4?,5?,6?,7?,9?,11? SMILES (mnx) [CH2:1]1[CH:3]([CH:6]([C:8](=[O:19])[OH:20])[OH:18])[CH:5]2[CH:7]([C:10]1([OH:21])[OH:22])[C:11]1([Cl:15])[CH:4]([Cl:13])[CH2:2][C:9]2([Cl:14])[C:12]1([Cl:16])[Cl:17]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0