compound 0094301

Properties Image MNX_ID MNXM1175626 reference envipathM:...3537e7826d38 formula C12H9Cl5O6 global charge 0 mol weight 426.463 InChIKey XNACRDNBRYBHBA-UHFFFAOYSA-N InChI InChI=1S/C12H9Cl5O6/c13-4-5(14)11(17)7(15)10(4,16)8(20)23-12(11,22)9(21)2-1-3(18)6(9)19/h6-7,19,21-22H,1-2H2 SMILES O=C1CCC(O)(C2(O)OC(=O)C3(Cl)C(Cl)=C(Cl)C2(Cl)C3Cl)C1O MNX internals InChI (mnx) InChI=1/C12H9Cl5O6/c13-4-5(14)11(17)7(15)10(4,16)8(20)23-12(11,22)9(21)2-1-3(18)6(9)19/h6-7,19,21-22H,1-2H2/t6?,7?,9?,10?,11?,12? SMILES (mnx) [CH2:1]1[CH2:2][C:9]([C:12]2([OH:22])[C:11]3([Cl:17])[C:5]([Cl:14])=[C:4]([Cl:13])[C:10]([Cl:16])([CH:7]3[Cl:15])[C:8](=[O:20])[O:23]2)([OH:21])[CH:6]([OH:19])[C:3]1=[O:18]

Parent-child relations graph

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