Mrv1652304272019022D          

  9  9  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    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   -0.7144    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    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4826

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=C(C)C=C(O)C=C1

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

> <INCHI_KEY>
YCOXTKKNXUZSKD-UHFFFAOYSA-N

> <FORMULA>
C8H10O

> <MOLECULAR_WEIGHT>
122.1644

> <EXACT_MASS>
122.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.910362933425588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dimethylphenol

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.696523273

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.46535691814138

> <JCHEM_PKA_STRONGEST_BASIC>
-5.436329497986933

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
38.1213

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dimethylphenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4826

> <NAME>
3,4-Dimethylphenol

> <CAS>
95-65-8

> <SYNONYMS>
1,2,4-Xylenol; 1,2-Dimethyl-4-hydroxybenzene; 1,3,4-Xylenol; 1-Hydroxy-3, 4-dimethylbenzene; 1-Hydroxy-3,4-dimethylbenzene; 3, 4-Xylenol; 3,4-Dimethyl phenol; 3,4-Dimethyl-Phenol; 3,4-Xylenol; 3,4-Xylenol, 8CI; 4,5-Dimethylphenol; 4-Hydroxy-1,2-dimethylbenzene; 4-Hydroxy-O-xylene; Asym-O-Xylenol; FEMA 3596

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

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