| Molecule Category | Free-form |
| UNII | VTX8N8R7G2 |
| EPA CompTox | DTXSID60963142 |
| 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 | DZQLQEYLEYWJIB-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C4H9NO |
| Molecular Weight | 87.12 |
| AlogP | -0.58 |
| Hydrogen Bond Acceptor | 2.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 3.0 |
| Polar Surface Area | 43.09 |
| Molecular species | BASE |
| Aromatic Rings | 0.0 |
| Heavy Atoms | 6.0 |
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 4390-05-0 |
| ChEMBL | CHEMBL2261442 |
| FDA SRS | VTX8N8R7G2 |
| PubChem | 118 |
| SureChEMBL | SCHEMBL60217 |
CONTENTS
