Mrv1652309272007412D          

  8  8  0  0  0  0            999 V2000
   -1.8971    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826    0.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406   -0.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4577

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H

> <INCHI_KEY>
QIGBRXMKCJKVMJ-UHFFFAOYSA-N

> <FORMULA>
C6H6O2

> <MOLECULAR_WEIGHT>
110.1106

> <EXACT_MASS>
110.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.751706760439284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzene-1,4-diol

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.3661151726666665

> <ALOGPS_LOGS>
-0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.553013032476033

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.676283592749463

> <JCHEM_PKA_STRONGEST_BASIC>
-5.887165947200477

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
30.0198

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-hydroquinone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4577

> <NAME>
Hydroquinone

> <CAS>
123-31-9

> <SYNONYMS>
1,4-Benzenediol; 1,4-Dihydroxy-benzeen; 1,4-Dihydroxy-benzol; 1,4-Dihydroxybenzen; 1,4-Diidrobenzene; 4-Hydroxyphenol; a-Hydroquinone; alpha-Hydroquinone; b-Quinol; Benzene-1,4-diol; Benzohydroquinone; Benzoquinol; beta-Quinol; Dihydroquinone; Dihydroxybenzene; Hydrochinon; Hydrochinone; Hydroquinol; Hydroquinole; Hydroquinone for synthesis; Hydroquinone gr; Hydroquinoue; Idrochinone; Melanex; p-Benzenediol; p-Dihydroxybenzene; p-Dioxobenzene; p-Dioxybenzene; p-Hydroquinone; p-Hydroxybenzene; p-Hydroxyphenol; Phiaquin; Quinol; Solaquin forte

> <TYPES>
Organic Compound; Pollutant; Food Toxin; Metabolite; Cigarette Toxin; Household Toxin; Synthetic Compound

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