| Molecule Category | Free-form |
| UNII | P577557492 |
| EPA CompTox | DTXSID1061237 |
| 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 | BGUWFUQJCDRPTL-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C6H5NO |
| Molecular Weight | 107.11 |
| AlogP | 0.44 |
| Hydrogen Bond Acceptor | 2.0 |
| Number of Rotational Bond | 1.0 |
| Polar Surface Area | 29.96 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 1.0 |
| Heavy Atoms | 8.0 |
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 872-85-5 |
| ChEMBL | CHEMBL2251606 |
| FDA SRS | P577557492 |
| PubChem | 13389 |
| SureChEMBL | SCHEMBL28473 |
CONTENTS
