Bioactive Compound Details

BioIDbio198177
NameHALISULFATE 2
ChEMBL IDCHEMBL1818097
Molecular FormulaC25H39NaO5S
Molecular Weight474.64
Molecular Weight (Monoisotopic)452.2596
TypeSmall molecule
Max Phase--
Target IDTar81
Target NameNone
SynonymsHalisulfate 2
SmilesCC1=CCC[C@@H](C)[C@]1(C)CC/C(C)=C/CCC(CCCc1ccoc1)COS(=O)(=O)[O-].[Na+]
InchiInChI=1S/C25H40O5S.Na/c1-20(14-16-25(4)21(2)9-6-10-22(25)3)8-5-11-23(19-30-31(26,27)28)12-7-13-24-15-17-29-18-24;/h8-9,15,17-18,22-23H,5-7,10-14,16,19H2,1-4H3,(H,26,27,28);/q;+1/p-1/b20-8+;/t22-,23?,25-;/m1./s1
Inchi KeyAWFRDBFYOVFNAL-XZBXZNDTSA-M
Molecular SpeciesACID
Targets14.0
Bioactivities14.0
Np Likeness Score2.82
Records Key['6']
Records Name['Halisulfate 2']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure