Basic information
- CAS
3415-67-6- Standard SMILES
COc1cc(C(O)CO)ccc1OS(=O)(=O)O- InChIKey
WUFPNASKMLJSND-UHFFFAOYSA-N- Molecular formula
- C9H12O7S
- Average molar mass
- 264.25 g/mol
- Monoisotopic mass
- 264.03037389
Overview
3-methoxy-4-hydroxyphenylethyleneglycol sulfate is an aryl sulfate.
Names & identifiers
- Preferred name
- [4-(1,2-Dihydroxyethyl)-2-methoxyphenyl]oxidanesulfonic acid
- IUPAC
- [4-(1,2-dihydroxyethyl)-2-methoxyphenyl] hydrogen sulfate
Names & synonyms
MOPEG sulfate3415-67-6[4-(1,2-dihydroxyethyl)-2-methoxyphenyl]oxidanesulfonic acid1,2-Ethanediol, 1-(3-methoxy-4-(sulfooxy)phenyl)-1,2-Ethanediol, 1-[3-methoxy-4-(sulfooxy)phenyl]-4-(1,2-DIHYDROXYETHYL)-2-METHOXY-1-SULFOOXY-BENZENE[4-(1,2-dihydroxyethyl)-2-methoxyphenyl] hydrogen sulfateMOPEG sulphateLopac0_000626SCHEMBL5941278CHEMBL1567131DTXSID70863169
Show more names
CHEBI:1370543-Methoxy-4-hydroxyphenylglycol 4-sulfate(3-methoxy-4-sulfooxyphenyl)ethylene glycol3-Methoxy-4-hydroxyphenylglycol 4-sulphate(3-Methoxy-4-hydroxyphenyl)glycol O-sulfateNS00015290(3-Methoxy-4-hydroxyphenyl)glycol O-sulphate(3-Methoxy-4-hydroxyphenyl)glycol sulfate ester
Database identifiers
- CAS
3415-67-6- PubChem CID
- 4183
- DTXSID
DTXSID70863169- ChEMBL
CHEMBL1567131- ChEBI
CHEBI:137054- Nikkaji
- J248.044A
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 323
Experimental & physicochemical properties
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Metabolism/Metabolites1,2-Ethanediol, 1-(3-methoxy-4-(sulfooxy)phenyl)- is a known human metabolite of 3-Methoxy-4-hydroxyphenylethyleneglycol.
Cellular LocationsCytoplasm
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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