Mrv0541 09051417102D          

 12 12  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
    0.7145    1.2375    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
    0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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
    2.1434   -0.4125    0.0000 Cl  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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0045

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H

> <INCHI_KEY>
IZUPBVBPLAPZRR-UHFFFAOYSA-N

> <FORMULA>
C6HCl5O

> <MOLECULAR_WEIGHT>
266.337

> <EXACT_MASS>
263.847003189

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
20.51287694429776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentachlorophenol

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
4.689903876

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.982652364488855

> <JCHEM_PKA_STRONGEST_BASIC>
-8.45473357950942

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
52.0629

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
permite

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0045

> <NAME>
Pentachlorophenol

> <CAS>
87-86-5

> <SYNONYMS>
1-Hydroxy-2,3,4,5,6-pentachlorobenzene; 2, 3,4,5,6-Pentachlorophenol; 2,3,4,5,6-Pentachlorophenol; Chem-Tol; Chlorophen; Dowicide 7; Dowicide G; Durotox; Fungifen; Glazd penta; Grundier Arbezol; Lauxtol; Lauxtol A; Liroprem; PCP; Penchlorol; Penta; Penta-Kil; Pentachloro-Phenol; Pentachlorophenate; Pentachlorophenol pure; Pentacon; Pentasol; Penwar; Peratox; Permacide; Permagard; Permasan; Permatox; Permite; Preventol P; Santobrite; Santophen; Santophen 20; Sinituho; Term-i-trol; Thompson'S wood fix; Weedone

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

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