NaturAr
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General Characteristics
NatID
1555
Common Name
69-72-7
Molecular Formula
C7H6O3
Chemical Class
Benzene and substituted derivatives > Benzoic acids and derivatives
Molecular Weight
138.032 g/mol
Other names
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
Download
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