General Characteristics
2D structure
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