compound 0081315

Properties Image MNX_ID MNXM1173641 reference envipathM:...189be6088b17 formula C12H8Cl6O3 global charge 0 mol weight 412.911 InChIKey XBZJJKOFCDAWGB-UHFFFAOYSA-N InChI InChI=1S/C12H8Cl6O3/c13-8-9(14)11(16)7-4(20)1-3(5(21)2-19)6(7)10(8,15)12(11,17)18/h3,6-7,19H,1-2H2 SMILES O=C(CO)C1CC(=O)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl MNX internals InChI (mnx) InChI=1/C12H8Cl6O3/c13-8-9(14)11(16)7-4(20)1-3(5(21)2-19)6(7)10(8,15)12(11,17)18/h3,6-7,19H,1-2H2/t3?,6?,7?,10?,11? SMILES (mnx) [CH2:1]1[CH:3]([C:5]([CH2:2][OH:19])=[O:21])[CH:6]2[CH:7]([C:4]1=[O:20])[C:11]1([Cl:16])[C:9]([Cl:14])=[C:8]([Cl:13])[C:10]2([Cl:15])[C:12]1([Cl:17])[Cl:18]

Parent-child relations graph

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