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January 28, 2026
C6H6O2
Datos Químicos de C6H6O2
ID
19548
Molecular Scaffold
dfDH@@RfTsJJjjjrDdj@@
Molecular Formula
C6H6O2
Elemental Composition %
C: 42.8571428571429%
H: 42.8571428571429%
O: 14.2857142857143%
N: 0%
Weight
110.112
Programa de Cálculo
G16
SMILES
O=C[C@@]12[C@H]3O[C@@H]1[C@@H]2C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O2/c7-2-6-3-1-4(6)8-5(3)6/h2-5H,1H2/t3-,4-,5+,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZETCOSVEOKBBPH-UNTFVMJOSA-N