Basic information
- CAS
2208-40-4- Standard SMILES
COc1cc2c(CCNC(C)=O)c[nH]c2cc1OS(=O)(=O)O- InChIKey
QQEILXDLZRLTME-UHFFFAOYSA-N- Molecular formula
- C13H16N2O6S
- Average molar mass
- 328.34 g/mol
- Monoisotopic mass
- 328.07290741
Overview
6-sulfatoxymelatonin is a member of acetamides.
Names & identifiers
- Preferred name
- 6-Sulfatoxymelatonin
- IUPAC
- [3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl] hydrogen sulfate
- English name
- 6-(Sulfonyloxy)melatonin
- Molecular formula
- C13H16N2O6S
- Molecular weight
- 328.34
Names & synonyms
6-Sulfatoxymelatonin2208-40-46-(Sulfonyloxy)melatonin6-SulphatoxymelatoninXS8Z7GXT5E3-(2-Acetamidoethyl)-5-methoxy-1H-indol-6-yl hydrogen sulfate[3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl] hydrogen sulfate6-Sulphatoxy melatonin6-Hydroxymelatoninsulfate6-Hydroxymelatonin sulfate esterCHEBI:185936DTXSID40176576
Show more names
6-HYDROXYMELATONIN SULFATEsulfuric acid [3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl] ester
Acetamide, N-(2-(5-methoxy-6-(sulfooxy)-1H-indol-3-yl)ethyl)-Acetamide, N-[2-[5-methoxy-6-(sulfooxy)-1H-indol-3-yl]ethyl]-(3-(2-Acetamidoethyl)-5-Methoxy-1H-Indol-6-Yl) Hydrogen SulfateN-(2-(5-methoxy-6-(sulfooxy)-1H-indol-3-yl)ethyl)ethanimidic acidN-{2-[5-methoxy-6-(sulfooxy)-1H-indol-3-yl]ethyl}ethanimidic acidaMT6sRefChem:914079DTXCID6099067
Database identifiers
- CAS
2208-40-4- PubChem CID
- 65096
- DTXSID
DTXSID40176576
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 491
Physicochemical properties
- Density
- 1.467 · 1.467±0.06 g/cm3(Predicted)
- pka
- -4.43 · -4.43±0.18(Predicted)
- FDA UNII
- 8 Z7GXT5E · XS8Z7GXT5E
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesA metabolite of Melatonin (S689050).
Suppliers1 total
泰兴市海川生物科技有限公司19353112242 · [email protected]
Additional notes
DefinitionChEBI: 6-sulfatoxymelatonin is a member of acetamides.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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