Mrv1652305261923562D          

 17 17  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4922

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O/c1-8-11-9-12(15(2,3)4)14(17)13(10-11)16(5,6)7/h9-10,17H,8H2,1-7H3

> <INCHI_KEY>
BVUXDWXKPROUDO-UHFFFAOYSA-N

> <FORMULA>
C16H26O

> <MOLECULAR_WEIGHT>
234.377

> <EXACT_MASS>
234.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
29.28282369232233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-di-tert-butyl-4-ethylphenol

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
5.717783090000001

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.565063141455704

> <JCHEM_PKA_STRONGEST_BASIC>
-4.56283163764022

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
75.01289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-di-tert-butyl-4-ethylphenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4922

> <NAME>
2,6-Di-tert-butyl-4-ethylphenol

> <CAS>
4130-42-1

> <SYNONYMS>
1-Hydroxy-4-ethyl-2, 6-di-tert-butylbenzene; 1-Hydroxy-4-ethyl-2,6-di-tert-butylbenzene; 2,6-Bis(1,1-dimethylethyl)-4-ethyl-Phenol; 2,6-Bis(1,1-dimethylethyl)-4-ethylphenol; 2,6-Bis(1,1-dimethylethyl)-4-ethylphenol, 9CI; 2,6-Di-t-Butyl-4-ethylphenol; 2,6-Di-tert-butyl-4-ethyl-Phenol; 4-Ethyl-2,6-di-tert-butylphenol; Ionol 2; Nocrac M 17; Nocrac M17; Phenol, 2,6-bis-(1.1-dimethylethyl)-4-ethyl; Phenol, 2,6-di-tert-butyl-4-ethyl- (8CI); Sandant 425; Yoshinox 250

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Metabolite; Synthetic Compound

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