Mrv0541 02241204322D          

 11 11  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 O   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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  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 Cl  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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0870

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=C(Cl)C(Cl)=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H2Cl4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H

> <INCHI_KEY>
KEWNKZNZRIAIAK-UHFFFAOYSA-N

> <FORMULA>
C6H2Cl4O

> <MOLECULAR_WEIGHT>
231.891

> <EXACT_MASS>
229.885975514

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.44911184077315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,5,6-tetrachlorophenol

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.085859199666666

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.249621410251114

> <JCHEM_PKA_STRONGEST_BASIC>
-8.169491014601668

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.258100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,5,6-tetrachlorophenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0870

> <NAME>
2,3,5,6-Tetrachlorophenol

> <CAS>
935-95-5

> <SYNONYMS>
2,3,5, 6-Tetrachlorophenol; 2,3,5,6-Tetrachloro phenol; 2,3,5,6-Tetrachlorophenate; 2,3,5,6-Tetrachlorophenol solution; WLN: QR bg CG eg FG

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Food Toxin; Lachrymator; Synthetic Compound

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