| Synonyms: | |
| Status: | Approved (2002) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| ATC: | D11AX11 |
| UNII: | XV74C1N1AE |
Structure
| InChI Key | QIGBRXMKCJKVMJ-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C6H6O2 |
| Molecular Weight | 110.11 |
| AlogP | 1.1 |
| Hydrogen Bond Acceptor | 2.0 |
| Hydrogen Bond Donor | 2.0 |
| Number of Rotational Bond | 0.0 |
| Polar Surface Area | 40.46 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 1.0 |
| Heavy Atoms | 8.0 |
Pharmacology
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Hydrolase
|
- | - | - | 1 | - | |
|
Enzyme
Lyase
|
- | - | - | 10700-10700 | - | |
|
Enzyme
Oxidoreductase
|
- | 9810-37000 | - | - | - | |
|
Enzyme
|
- | 9810-37000 | - | 10700-10700 | - | |
|
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC21/SLCO family of organic anion transporting polypeptides
|
- | - | - | - | 113 |
Indications
Related Entries
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 123-31-9 |
| ChEBI | 17594 |
| ChEMBL | CHEMBL537 |
| DrugBank | DB09526 |
| DrugCentral | 3282 |
| EPA CompTox | DTXSID7020716 |
| FDA SRS | XV74C1N1AE |
| Human Metabolome Database | HMDB0002434 |
| KEGG | C00530 |
| PDB | HQE |
| PubChem | 785 |
| SureChEMBL | SCHEMBL15516 |
| ZINC | ZINC000005133378 |
CONTENTS