General Characteristics
| NatID | 1554 |
| Common Name | NatID_1554 |
| Molecular Formula | C6H6O2 |
| Chemical Class | Phenols > Benzenediols |
| Molecular Weight | 110.037 g/mol |
| Other names | 108-46-3 |
Representations
| Smiles | Oc1cccc(O)c1 |
| Inchi | InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H |
| Inchi Key | GHMLBKRAJCXXBS-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.10 |
| TPSA | 40.46 |
| HBD | 2 |
| HBA | 2 |
| Rotatable Bonds | 0 |
| Aromatic Rings | 1 |
| Heavy Atoms | 8 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 2 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10235 | Xanthium orientale | No | Low | Taher, H. A., Ubiergo, G. O., & Talenti, E. C. J. (1985). Constituents of the Essential Oil of Xanthium cavanillesii. Journal of Natural Products, 48(5), 857–857. https://doi.org/10.1021/np50041a038 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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