Mrv1652304272018562D          

  8  8  0  0  0  0            999 V2000
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0196

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3

> <INCHI_KEY>
QWVGKYWNOKOFNN-UHFFFAOYSA-N

> <FORMULA>
C7H8O

> <MOLECULAR_WEIGHT>
108.1378

> <EXACT_MASS>
108.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.831786386924053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylphenol

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
2.1831018836666667

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.37449852812061

> <JCHEM_PKA_STRONGEST_BASIC>
-5.462420484988653

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
33.0801

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
o-cresol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0196

> <NAME>
o-Cresol

> <CAS>
95-48-7

> <SYNONYMS>
1-Hydroxy-2-methylbenzene; 1-Methyl-2-hydroxybenzene; 2-Cresol; 2-Hydroxytoluene; 2-Methylphenol; O-Cresol; o-Cresylic acid; o-Hydroxytoluene; o-Methylphenol; o-Methylphenylol; o-Oxytoluene; o-Toluol; ortho-Cresylic acid; ortho-Hydroxytoluene; ortho-Methylphenol; ortho-Methylphenylol; ortho-Oxytoluene; ortho-Toluol

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Solvent; Disinfectant; Pollutant; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Natural Compound

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