| Synonyms | |
| Molecule Category | Free-form |
| UNII | 6K23F1TT52 |
| Source | Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ... |
Structure
| InChI Key | BEJNERDRQOWKJM-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C6H6O4 |
| Molecular Weight | 142.11 |
| AlogP | -1.11 |
| Hydrogen Bond Acceptor | 4.0 |
| Hydrogen Bond Donor | 2.0 |
| Number of Rotational Bond | 1.0 |
| Polar Surface Area | 66.76 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 0.0 |
| Heavy Atoms | 10.0 |
Pharmacology
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Oxidoreductase
|
- | 757000 | - | - | - |
Agaricus bisporus
Oryctolagus cuniculus
Cross References
| Resources | Reference |
|---|---|
| ChEMBL | CHEMBL287556 |
| FDA SRS | 6K23F1TT52 |
| PDB | KOJ |
| PubChem | 3840 |
| SureChEMBL | SCHEMBL36895 |
CONTENTS
