| Synonyms | |
| Molecule Category | Free-form |
| UNII | O1738X3Y38 |
| EPA CompTox | DTXSID8059552 |
| 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 | RGHHSNMVTDWUBI-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C7H6O2 |
| Molecular Weight | 122.12 |
| AlogP | 1.35 |
| Hydrogen Bond Acceptor | 2.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 1.0 |
| Polar Surface Area | 37.29 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 1.0 |
| Heavy Atoms | 9.0 |
Pharmacology
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Oxidoreductase
|
- | 570000 | - | - | - |
Agaricus bisporus
Oryctolagus cuniculus
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 123-08-0 |
| ChEMBL | CHEMBL14193 |
| FDA SRS | O1738X3Y38 |
| PDB | HBA |
| PubChem | 126 |
| SureChEMBL | SCHEMBL37193 |
| ZINC | ZINC00156709 |
CONTENTS
