EYK
  Mrv0541 02241213362D          

 12 12  0  0  0  0            999 V2000
    1.5991    0.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847    0.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702   -0.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443   -2.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -0.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    0.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    1.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003815

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)C1=CC(O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3

> <INCHI_KEY>
BGNXCDMCOKJUMV-UHFFFAOYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.217

> <EXACT_MASS>
166.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.380445562159977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-tert-butylbenzene-1,4-diol

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.911171443333333

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.968684859019206

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.94162538513359

> <JCHEM_PKA_STRONGEST_BASIC>
-5.448969774144193

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
48.685700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butylhydroquinone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4859

> <NAME>
2-tert-Butyl-1,4-benzenediol

> <CAS>
1948-33-0

> <SYNONYMS>
1,4-Benzenediol, 2-(1,1-dimethylethyl)-; 2-(1,1-Dimethylethyl)-1,4-Benzenediol; 2-(1,1-Dimethylethyl)-1,4-benzenediol, 9CI; 2-(1,1-Dimethylethyl)benzene-1,4-diol; 2-t-Butyl-1,4-benzenediol; 2-t-Butylhydroquinone; 2-Tert-Butyl(1,4)hydroquinone; 2-Tert-butyl-1,4-benzenediol; 2-tert-butylbenzene-1,4-diol; 2-Tert-butylbenzene-1,4-diol; 2-Tert-Butylhydroquinone; 2-tert-butylhydroquinone; 2-Tertiary-butylhydroquinone; Banox 20BA; Eastman MTBHQ; EYK; Mono-tert-butylhydroquinone; Mono-tertiarybutylhydroquinone; Monotertiary butyl hydroquinone; MTBHQ; Sustane; Sustane TBHQ; T-BHQ; T-Butyl hydroquinone; t-Butyl-Hydroquinone; T-Butylhydroquinone; TBHQ; Tenox 20; Tenox TBHO; Tenox TBHQ; Tenox TBHQTBHQ; Tert-Butyl-1,4-benzenediol; Tert-butyl-Hydroquinone; Tert-butylhydrochinone; TERT-BUTYLHYDROQUINONE; tert-Butylhydroquinone; Tert-Butylhydroquinone; Tertiary-butylhydroquinone

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Household Toxin; Synthetic Compound; Food Additive

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