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January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
31334
Molecular Scaffold
gKQ@@eKcRp@
Molecular Formula
C6H6O3
Elemental Composition %
C: 40%
H: 40%
O: 20%
N: 0%
Weight
126.111
Programa de Cálculo
G16
SMILES
OCc1c(C=O)occ1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c7-3-5-1-2-9-6(5)4-8/h1-2,4,7H,3H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CETXOEGRUBXUAL-UHFFFAOYSA-N