Suplatast
Basic information
- CAS
94055-75-1- Standard SMILES
CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1- InChIKey
DYZJXZOQQRXDLE-UHFFFAOYSA-O- Molecular formula
- C16H26NO4S+
- Average molar mass
- 328.4 g/mol
- Monoisotopic mass
- 328.15825448
Overview
Suplatast tosilate is an anilide.
Names & identifiers
- Preferred name
- Suplatast
- IUPAC
- [3-[4-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium
Names & synonyms
SuplatastSuplatast ionSuplatast cation94055-75-1UNII-4T0HO29O564T0HO29O56Sulfonium, (3-((4-(3-ethoxy-2-hydroxypropoxy)phenyl)amino)-3-oxopropyl)dimethyl-[3-[4-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfaniumNCGC00181000-01Sulfonium, [3-[[4-(3-ethoxy-2-hydroxypropoxy)phenyl]amino]-3-oxopropyl]dimethyl-orb1223578SCHEMBL1009112
Show more names
CHEMBL1180156DTXSID2045074CHEBI:32172NCGC00181000-03NCGC00181000-09AB01566844_01BRD-A98427211-075-02-0BRD-A98427211-075-03-8
Database identifiers
- CAS
94055-75-1- PubChem CID
- 71774
- DTXSID
DTXSID2045074- ChEMBL
CHEMBL1180156- ChEBI
CHEBI:32172- UNII
- 4T0HO29O56
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 68.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 10
- Heavy atoms
- 22
- Formal charge
- 1
- Complexity
- 307
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Toxicology
Drug Induced Liver Injury
Drug-Induced Liver Injury Severity and Toxicity (DILIst)
Suplatast
DILI Positive
DOI:10.1016/j.drudis.2019.09.022
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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