Mrv0541 02241204192D          

  9  9  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 Cl  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 Cl  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 Cl  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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0200

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H

> <INCHI_KEY>
PBKONEOXTCPAFI-UHFFFAOYSA-N

> <FORMULA>
C6H3Cl3

> <MOLECULAR_WEIGHT>
181.447

> <EXACT_MASS>
179.930033217

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.438289329316326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trichlorobenzene

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.7853798449999996

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
40.47239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2, 4-trichlorobenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0200

> <NAME>
1,2,4-Trichlorobenzene

> <CAS>
120-82-1

> <SYNONYMS>
1,2, 4-Trichlorobenzene; 1,2,4-Trichlorbenzol; 1,2,4-Trichlorobenzol; 1,2,5-Trichlorobenzene; 1,3,4-Trichlorobenzene; As-trichlorobenzene; Trichlorobenzene A; Trichlorobenzol; Unsym-trichlorobenzene

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Solvent; Pesticide; Pollutant; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

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