Mrv1652307282022272D          

 14 14  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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    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
 13 12  2  0  0  0  0
 14 12  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003494

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=C(Cl)C(Cl)=C(C(Cl)=C1Cl)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9

> <INCHI_KEY>
LKPLKUMXSAEKID-UHFFFAOYSA-N

> <FORMULA>
C6Cl5NO2

> <MOLECULAR_WEIGHT>
295.335

> <EXACT_MASS>
292.837166784

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
21.862228235576715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentachloro-6-nitrobenzene

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.933453387

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
45.82

> <JCHEM_REFRACTIVITY>
57.4067

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentachloronitrobenzene

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4534

> <NAME>
Quintozene

> <CAS>
82-68-8

> <SYNONYMS>
1,2,3,4,5-pentachloro-6-nitrobenzene; 2,3,4,5,6-Pentachloronitrobenzene, Nitropentachlorobenzene; Benzene, 1,2,3,4,5-pentachloro-6-nitro-; PCNB; Pentachlornitrobenzol; Pentachloronitrobenzene; PKhNC; Quintozen; Quintozene (Pentachloronitrobenzene); Tecnazene

> <TYPES>
Organic Compound; Organochloride; Pesticide; Pollutant; Industrial/Workplace Toxin; Synthetic Compound; Fungicide

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