| Synonyms | |
| Molecule Category | Free-form |
| UNII | REK4960K2U |
| EPA CompTox | DTXSID7020215 |
| 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 | MRBKEAMVRSLQPH-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C11H16O2 |
| Molecular Weight | 180.24 |
| AlogP | 2.97 |
| Hydrogen Bond Acceptor | 2.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 2.0 |
| Polar Surface Area | 29.46 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 1.0 |
| Heavy Atoms | 13.0 |
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 25013-16-5 |
| ChEMBL | CHEMBL192451 |
| FDA SRS | REK4960K2U |
| PubChem | 8456 |
| SureChEMBL | SCHEMBL35535 |
| ZINC | ZINC00001080 |
CONTENTS
