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January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
43721
Molecular Scaffold
ditL@@Sdf^WBinEjjjlJUFP@
Molecular Formula
C6H6O3
Elemental Composition %
C: 40%
H: 40%
O: 20%
N: 0%
Weight
126.111
Programa de Cálculo
G16
SMILES
O=C(C1)O[C@@]11[C@@H]2OC[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c7-4-1-6(9-4)3-2-8-5(3)6/h3,5H,1-2H2/t3-,5+,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PAEXKUACXATSNJ-PQLUHFTBSA-N