compound 0086508

Properties Image MNX_ID MNXM1174428 reference envipathM:...eb2521af6882 formula C12H9Cl5O5 global charge 0 mol weight 410.464 InChIKey KRTFPCMAKXKQIR-UHFFFAOYSA-N InChI InChI=1S/C12H9Cl5O5/c13-5-4-8(20)11(22,9(21)2-1-3(18)7(9)19)10(15,6(5)14)12(4,16)17/h4,7,19,21-22H,1-2H2 SMILES O=C1CCC(O)(C2(O)C(=O)C3C(Cl)=C(Cl)C2(Cl)C3(Cl)Cl)C1O MNX internals InChI (mnx) InChI=1/C12H9Cl5O5/c13-5-4-8(20)11(22,9(21)2-1-3(18)7(9)19)10(15,6(5)14)12(4,16)17/h4,7,19,21-22H,1-2H2/t4?,7?,9?,10?,11? SMILES (mnx) [CH2:1]1[CH2:2][C:9]([C:11]2([OH:22])[C:8](=[O:20])[CH:4]3[C:5]([Cl:13])=[C:6]([Cl:14])[C:10]2([Cl:15])[C:12]3([Cl:16])[Cl:17])([OH:21])[CH:7]([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