General Characteristics
2D structure
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