Basic information
- CAS
101910-86-5- Standard SMILES
CNCCc1ccc(OS(=O)(=O)O)c(O)c1- InChIKey
MFXXSSJHUUFWLX-UHFFFAOYSA-N- Molecular formula
- C9H13NO5S
- Average molar mass
- 247.27 g/mol
- Monoisotopic mass
- 247.05144369
Overview
metabolite of methyldopamine
Names & identifiers
- Preferred name
- Epinine 4-O-sulfate
- IUPAC
- [2-hydroxy-4-[2-(methylamino)ethyl]phenyl] hydrogen sulfate
- English name
- epinine 4-O-sulfate
- Molecular formula
- C9H13NO5S
- Molecular weight
- 247.26822
Names & synonyms
Epinine 4-O-sulfate101910-86-5N-Methyldopamine 4-O-sulfateDTXSID10144328RefChem:137253DTXCID10668192-Hydroxy-4-[2-(methylamino)ethyl]phenyl hydrogen sulfate1,2-Benzenediol, 4-(2-(methylamino)ethyl)-, 1-(hydrogen sulfate)
Database identifiers
- CAS
101910-86-5- PubChem CID
- 127992
- DTXSID
DTXSID10144328
Properties
Computed structural properties
- XLogP
- -1.8
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 300
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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