Características Generales
| NatID | 1555 |
| Nombre Común | NatID_1555 |
| Fórmula Molecular | C7H6O3 |
| Tipo Químico | Benzene and substituted derivatives > Benzoic acids and derivatives |
| Peso Molecular | 138.032 g/mol |
| Otros nombres | 69-72-7 |
Representaciones
| 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 |
| Estructura 3D |
Propiedades calculadas
| clogP | 1.09 |
| TPSA | 57.53 |
| HBD | 2 |
| HBA | 2 |
| Enlaces Rotables | 1 |
| Anillos aromáticos | 1 |
| Átomos pesados | 10 |
| Carbociclos Aromáticos | 1 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 3 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 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 |
|---|---|---|---|---|
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