Mrv1652305271900252D          

  8  8  0  0  0  0            999 V2000
    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
    0.0000    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   -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
    0.7145   -1.2375    0.0000 Cl  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
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0159

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H

> <INCHI_KEY>
OCJBOOLMMGQPQU-UHFFFAOYSA-N

> <FORMULA>
C6H4Cl2

> <MOLECULAR_WEIGHT>
147.002

> <EXACT_MASS>
145.969005542

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
13.32049784528347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dichlorobenzene

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.181335168666666

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
35.6676

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paradi

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0159

> <NAME>
1,4-Dichlorobenzene

> <CAS>
106-46-7

> <SYNONYMS>
1, 4-Dichlorobenzene; 1,4-Chlorobenzene; 1,4-Dichloorbenzeen; 1,4-Dichlor-benzol; 1,4-Dichloro-Benzene; Di-chloricide; Dichlorobenzene; Dichlorocide; Evola; Globol; Kaydox; p-Chlorophenyl chloride; p-Dichlorbenzol; p-Dichloro-Benzene; p-Dichlorobenzene; p-Dichlorobenzol; p-Diclorobenzene; PARA; Para crystals; para-Dichlorobenzene; Paracide; Paradi; Paradichlorbenzol; Paradichlorobenzene; Paradichlorobenzol; Paradow; Paramoth; Paranuggets; Parazene; PDB; PDCB; Persia-Perazol; Santochlor

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Organochloride; Aromatic Hydrocarbon; Pesticide; Pollutant; Food Toxin; Metabolite; Lachrymator; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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