Mersalyl (DCF)

Properties Image MNX_ID MNXM106555 reference keggD:D08663 formula C13H16HgNNaO6 global charge 0 mol weight 505.852 InChIKey WWKZBHGJCDECFG-UHFFFAOYSA-L InChI InChI=1S/C13H16NO5.Hg.Na.H2O/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;;;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);;;1H2/q;2*+1;/p-2 SMILES COC(CNC(=O)C1=C(OCC(=O)[O-])C=CC=C1)C[Hg]O.[Na+] MNX internals InChI (mnx) InChI=1/C13H16NO5.Hg.Na.H2O/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;;;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);;;1H2/q;2*+1;/t9?;;; SMILES (mnx) [CH2:1][CH:9]([CH2:7][N:14]=[C:13]([C:10]1=[CH:5][CH:3]=[CH:4][CH:6]=[C:11]1[O:19][CH2:8][C:12](=[O:15])[OH:16])[OH:17])[O:18][CH3:2].[Hg+:20].[Na+:21].[OH2:22]

Parent-child relations graph

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