Mrv1652309272007442D          

  7  7  0  0  0  0            999 V2000
    0.5804    1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0071

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3

> <INCHI_KEY>
YXFVVABEGXRONW-UHFFFAOYSA-N

> <FORMULA>
C7H8

> <MOLECULAR_WEIGHT>
92.1384

> <EXACT_MASS>
92.062600256

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.974244489174936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
toluene

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.486667205333333

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
31.0992

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
toluene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0071

> <NAME>
Toluene

> <CAS>
108-88-3

> <SYNONYMS>
Methyl-Benzene; Methylbenzene; Methylbenzol; Monomethyl benzene; Phenyl-Methane; Phenylmethane; Toluol

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

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