compound 0081590

Properties Image MNX_ID MNXM1173458 reference envipathM:...4022653d60bc formula C12H9Cl5O4 global charge 0 mol weight 394.465 InChIKey NCNBGMDTHQJCPK-UHFFFAOYSA-N InChI InChI=1S/C12H9Cl5O4/c13-7-8(14)11(15)9(20)3-1-2(4(18)5(3)19)6(9)10(7,21)12(11,16)17/h2-3,5-6,19-21H,1H2 SMILES O=C1C(O)C2CC1C1C3(O)C(Cl)=C(Cl)C(Cl)(C21O)C3(Cl)Cl MNX internals InChI (mnx) InChI=1/C12H9Cl5O4/c13-7-8(14)11(15)9(20)3-1-2(4(18)5(3)19)6(9)10(7,21)12(11,16)17/h2-3,5-6,19-21H,1H2/t2?,3?,5?,6?,9?,10?,11? SMILES (mnx) [CH2:1]1[CH:2]2[C:4](=[O:18])[CH:5]([OH:19])[CH:3]1[C:9]1([OH:20])[CH:6]2[C:10]2([OH:21])[C:7]([Cl:13])=[C:8]([Cl:14])[C:11]1([Cl:15])[C:12]2([Cl:16])[Cl:17]

Parent-child relations graph

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