Mrv1652302102020372D          

  9  9  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
   -0.7145   -0.4125    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
    1.4289    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
    0.0000    0.0000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003823

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC=CC(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3

> <INCHI_KEY>
NXXYKOUNUYWIHA-UHFFFAOYSA-N

> <FORMULA>
C8H10O

> <MOLECULAR_WEIGHT>
122.1644

> <EXACT_MASS>
122.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.888391922489783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dimethylphenol

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.696523273

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.732210941363796

> <JCHEM_PKA_STRONGEST_BASIC>
-5.447978687051056

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
38.121300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethylphenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4867

> <NAME>
2,6-Dimethylphenol

> <CAS>
576-26-1

> <SYNONYMS>
1,3,2-Xylenol; 1,3-Dimethyl-2-hydroxybenzene; 1-Hydroxy-2, 6-dimethylbenzene; 1-Hydroxy-2,6-dimethylbenzene; 2,6-Dimethyl-Phenol; 2,6-XYLENOL; 2,6-xylenol; 2,6-Xylenol, 8CI; 2-Hydroxy-1,3-dimethylbenzene; 2-Hydroxy-m-xylene; FEMA 3249; m-2-Xylenol; Phenol, dimethyl-; Xylenol

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

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