General Characteristics
| NatID | 1556 |
| Common Name | NatID_1556 |
| Molecular Formula | C3H6O2 |
| Chemical Class | Carboxylic acids and derivatives > Carboxylic acids |
| Molecular Weight | 74.037 g/mol |
| Other names | 79-09-4 |
Representations
| Smiles | CCC(=O)O |
| Inchi | InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5) |
| Inchi Key | XBDQKXXYIPTUBI-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.48 |
| TPSA | 37.30 |
| HBD | 1 |
| HBA | 1 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 5 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 2 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10237 | 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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