Mrv1652303102016532D          

  9  9  0  0  0  0            999 V2000
    1.4289    0.8250    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
    0.7145   -0.4125    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    2.1434   -0.4125    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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4877

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3

> <INCHI_KEY>
GWHJZXXIDMPWGX-UHFFFAOYSA-N

> <FORMULA>
C9H12

> <MOLECULAR_WEIGHT>
120.1916

> <EXACT_MASS>
120.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.117070583059476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trimethylbenzene

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.5135099839999997

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
41.181599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-trimethylbenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4877

> <NAME>
1,2,4-Trimethylbenzene

> <CAS>
95-63-6

> <SYNONYMS>
.psi.-Cumene; 1,2, 4-Trimethylbenzene; 1,2,4-Trimethyl-Benzene; 1,2,4-Trimethylbenzene (pseudocumene); 1,2,5-Trimethyl-Benzene; 1,2,5-Trimethylbenzene; 1,3,4-Trimethylbenzene; As-Trimethylbenzene; Asymmetrical trimethylbenzene; laquo Psiraquo -Cumene; Pseudocumene; Pseudocumol; Psi-cumene; Uns-trimethylbenzene

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

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