Mrv1652303202019012D          

 11 11  0  0  0  0            999 V2000
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -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
    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   -0.4125    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4881

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3

> <INCHI_KEY>
QHPQWRBYOIRBIT-UHFFFAOYSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.2176

> <EXACT_MASS>
150.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.64383277226675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-tert-butylphenol

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.2147367650000005

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.244785515422764

> <JCHEM_PKA_STRONGEST_BASIC>
-5.446358858902767

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
46.704800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-tert-butylphenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4881

> <NAME>
4-tert-Butylphenol

> <CAS>
98-54-4

> <SYNONYMS>
1-Hydroxy-4-tert-butylbenzene; 2-(4-Hydroxyphenyl)-2-methylpropane; 4-(1, 1-Dimethylethyl)phenol; 4-(1,1-Dimethylethyl)-Phenol; 4-(1,1-Dimethylethyl)phenol; 4-(1,1-Dimethylethyl)phenol, 9CI; 4-t-Butylphenol; 4-Tert-butyl-Phenol; 4-Tert-butylphenol; 4-Tertiary-butylphenol; Butylphen; FEMA 3918; Lowinox 070; Lowinox PTBT; Lowinox TBMX; p-(Tert-butyl)-Phenol; P-Sec-butylphenol; P-t-Butyl phenol; P-t-Butylphenol; P-Terc.butylfenol; p-Tert-butyl-Phenol; P-Tert-butylphenol; Para-tertiary-butylphenol; PTBP; T-Butylphenol; Ucar butylphenol 4-T; Ucar butylphenol 4-T flake

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Natural Compound

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