NaturAr
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General Characteristics
NatID
1556
Common Name
79-09-4
Molecular Formula
C3H6O2
Chemical Class
Carboxylic acids and derivatives > Carboxylic acids
Molecular Weight
74.037 g/mol
Other names
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
Download
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