Mrv1652309042000292D          

  8  8  0  0  0  0            999 V2000
   18.9714  -11.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9714  -14.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9714  -12.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9714  -13.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570  -12.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6859  -12.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570  -13.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6859  -13.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4578

> <DATABASE_NAME>
t3db

> <SMILES>
O=C1C=CC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H

> <INCHI_KEY>
AZQWKYJCGOJGHM-UHFFFAOYSA-N

> <FORMULA>
C6H4O2

> <MOLECULAR_WEIGHT>
108.0948

> <EXACT_MASS>
108.021129372

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.745918249108637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
1.0241138113333332

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.670583839914011

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
31.028799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4578

> <NAME>
Quinone

> <CAS>
106-51-4

> <SYNONYMS>
1,4-Benzoquine; 1,4-Benzoquinone; 1,4-Cyclohexadiene dioxide; 1,4-Cyclohexadienedione; 1,4-Diossibenzene; 1,4-Dioxy-benzol; 1,4-Dioxybenzene; 2,5-Cyclohexadiene-1,4-dione; 2,5-cyclohexadiene-1-4-dione; Benzo-1,4-quinone; Benzo-chinon; Benzoquinone; Chinon; Chinone; Cyclohexadiene-1,4-dione; Cyclohexadienedione; Eldoquin; p-Benzoquinone; p-Chinon; p-Quinone; Para-Benzoquinone; Para-Quinone; Quinone1,4-Benzoquinone; Semiquinone anion; Semiquinone radicals

> <TYPES>
Organic Compound; Ketone; Pollutant; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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