compound 0090607

Properties Image MNX_ID MNXM1189672 reference envipathM:...549d416c0a51 formula C12H9Cl5O5 global charge 0 mol weight 410.464 InChIKey GBCQEJAWMOUJIJ-UHFFFAOYSA-N InChI InChI=1S/C12H9Cl5O5/c13-5-8(21)11(15)7(20)4(10(5,14)12(11,16)17)9(22)2-1-3(18)6(9)19/h4-5,8,21-22H,1-2H2 SMILES O=C1CCC(O)(C2C(=O)C3(Cl)C(O)C(Cl)C2(Cl)C3(Cl)Cl)C1=O MNX internals InChI (mnx) InChI=1/C12H9Cl5O5/c13-5-8(21)11(15)7(20)4(10(5,14)12(11,16)17)9(22)2-1-3(18)6(9)19/h4-5,8,21-22H,1-2H2/t4?,5?,8?,9?,10?,11? SMILES (mnx) [CH2:1]1[CH2:2][C:9]([CH:4]2[C:7](=[O:20])[C:11]3([Cl:15])[CH:8]([OH:21])[CH:5]([Cl:13])[C:10]2([Cl:14])[C:12]3([Cl:16])[Cl:17])([OH:22])[C:6](=[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