compound 0097044

Properties Image MNX_ID MNXM1189329 reference envipathM:...5cf6716a02dc formula C12H7Cl5O5 global charge 0 mol weight 408.448 InChIKey XEBAXTCIZCWHIT-UHFFFAOYSA-N InChI InChI=1S/C12H7Cl5O5/c13-5-4-8(20)22-9(10(21)2-1-3(18)7(10)19)11(15,6(5)14)12(4,16)17/h4,9,21H,1-2H2 SMILES O=C1CCC(O)(C2OC(=O)C3C(Cl)=C(Cl)C2(Cl)C3(Cl)Cl)C1=O MNX internals InChI (mnx) InChI=1/C12H7Cl5O5/c13-5-4-8(20)22-9(10(21)2-1-3(18)7(10)19)11(15,6(5)14)12(4,16)17/h4,9,21H,1-2H2/t4?,9?,10?,11? SMILES (mnx) [CH2:1]1[CH2:2][C:10]([CH:9]2[C:11]3([Cl:15])[C:6]([Cl:14])=[C:5]([Cl:13])[CH:4]([C:8](=[O:20])[O:22]2)[C:12]3([Cl:16])[Cl:17])([OH:21])[C:7](=[O: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