| Synonyms | |
| Molecule Category | Free-form |
| UNII | X1RV0B2FJV |
| EPA CompTox | DTXSID0026882 |
| 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 | TVMXDCGIABBOFY-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C8H18 |
| Molecular Weight | 114.23 |
| AlogP | 4.02 |
| Number of Rotational Bond | 5.0 |
| Heavy Atoms | 8.0 |
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 111-65-9 |
| ChEMBL | CHEMBL134886 |
| FDA SRS | X1RV0B2FJV |
| PDB | OCT |
| PubChem | 356 |
| SureChEMBL | SCHEMBL3298 |
| ZINC | ZINC01529191 |
CONTENTS
