| Record Information |
|---|
| HMDB Status | Not Available |
|---|
| Creation Date | 2024-02-21 00:16:52 UTC |
|---|
| Update Date | 2025-03-21 18:34:51 UTC |
|---|
| HMDB ID | Not Available |
|---|
| Metabolite Identification |
|---|
| DeepMet ID | DMID00102654 |
|---|
| Frequency | 26.5 |
|---|
| Structure | |
|---|
| Chemical Formula | C8H7NO5S |
|---|
| Molecular Mass | 229.0045 |
|---|
| SMILES | COc1cc(C#N)ccc1OS(=O)(=O)O |
|---|
| InChI Key | KFMLQGWEQGZSLM-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Kingdom | organic compounds |
|---|
| Superclass | organic acids and derivatives |
|---|
| Class | organic sulfuric acids and derivatives |
|---|
| Subclass | arylsulfates |
|---|
| Direct Parent | phenylsulfates |
|---|
| Geometric Descriptor | aromatic homomonocyclic compounds |
|---|
| Alternative Parents | alkyl aryl ethersanisolesbenzonitrileshydrocarbon derivativesmethoxybenzenesnitrilesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundssulfuric acid monoesters |
|---|
| Substituents | phenol ethermonocyclic benzene moietysulfuric acid monoesterethernitrilealkyl aryl etherphenylsulfateorganic oxideorganonitrogen compoundorganopnictogen compoundcarbonitrilemethoxybenzenebenzonitrilearomatic homomonocyclic compoundorganic oxygen compoundanisolesulfate-esterhydrocarbon derivativebenzenoidorganic nitrogen compoundphenoxy compoundsulfuric acid esterorganooxygen compound |
|---|
