General Characteristics
| NatID | 1555 |
| Common Name | NatID_1555 |
| Molecular Formula | C7H6O3 |
| Chemical Class | Benzene and substituted derivatives > Benzoic acids and derivatives |
| Molecular Weight | 138.032 g/mol |
| Other names | 69-72-7 |
Representations
| Smiles | O=C(O)c1ccccc1O |
| Inchi | InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) |
| Inchi Key | YGSDEFSMJLZEOE-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.09 |
| TPSA | 57.53 |
| HBD | 2 |
| HBA | 2 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 1 |
| Heavy Atoms | 10 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10236 | 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 |
|---|---|---|---|---|
| Loading... | ||||