| Molecule Category | Free-form |
| UNII | T2HIT6N5UF |
| EPA CompTox | DTXSID4049240 |
| 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 | JNTPTNNCGDAGEJ-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C6H13ClO |
| Molecular Weight | 136.62 |
| AlogP | 1.86 |
| Hydrogen Bond Acceptor | 1.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 5.0 |
| Polar Surface Area | 20.23 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 0.0 |
| Heavy Atoms | 8.0 |
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 2009-83-8 |
| ChEMBL | CHEMBL2260959 |
| FDA SRS | T2HIT6N5UF |
| PubChem | 74828 |
| SureChEMBL | SCHEMBL180131 |
| ZINC | ZINC01666983 |
CONTENTS
