| Synonyms | |
| Molecule Category | Free-form |
| UNII | 5B8915UELW |
| EPA CompTox | DTXSID001021502 |
| 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 | ATJVZXXHKSYELS-FNORWQNLSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C12H14O4 |
| Molecular Weight | 222.24 |
| AlogP | 2.24 |
| Hydrogen Bond Acceptor | 4.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 5.0 |
| Polar Surface Area | 55.76 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 1.0 |
| Heavy Atoms | 16.0 |
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 4046-02-0 |
| ChEMBL | CHEMBL286796 |
| FDA SRS | 5B8915UELW |
| PDB | ZYC |
| PubChem | 736681 |
| SureChEMBL | SCHEMBL73132 |
| ZINC | ZINC00160496 |
CONTENTS
