Pyrithioxine hydrochloride (JAN)

Properties Image MNX_ID MNXM160700 reference keggD:D02536 formula C16H24Cl2N2O5S2 global charge 0 mol weight 459.417 InChIKey VFEKMAOUJHONFD-UHFFFAOYSA-N InChI InChI=1S/C16H20N2O4S2.2ClH.H2O/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20;;;/h3-4,19-22H,5-8H2,1-2H3;2*1H;1H2 SMILES CC1=NC=C(CSSCC2=C(CO)C(O)=C(C)N=C2)C(CO)=C1O.Cl.Cl.O MNX internals InChI (mnx) InChI=1/C16H20N2O4S2.2ClH.H2O/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20;;;/h3-4,19-22H,5-8H2,1-2H3;2*1H;1H2 SMILES (mnx) [CH3:1][C:9]1=[N:17][CH:3]=[C:11]([CH2:7][S:23][S:24][CH2:8][C:12]2=[CH:4][N:18]=[C:10]([CH3:2])[C:16]([OH:22])=[C:14]2[CH2:6][OH:20])[C:13]([CH2:5][OH:19])=[C:15]1[OH:21].[ClH:25].[ClH:26].[OH2:27]

Parent-child relations graph

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