Mrv1533006041519572D          
 
  9  9  0  0  0  0            999 V2000
   16.9881   -9.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2744   -9.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7019   -9.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9916   -8.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2744  -10.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5607   -9.5611    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.7019  -10.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4156   -9.5611    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9881  -11.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004068

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H

> <INCHI_KEY>
HOLHYSJJBXSLMV-UHFFFAOYSA-N

> <FORMULA>
C6H4Cl2O

> <MOLECULAR_WEIGHT>
163.0

> <EXACT_MASS>
161.9639201

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
14.087459430503706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dichlorophenol

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.8777698469999997

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.475947868577471

> <JCHEM_PKA_STRONGEST_BASIC>
-7.494303934921224

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.6485

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dichlorophenol

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,6-Dichlorophenol

> <CAS>
87-65-0

> <SYNONYMS>
Phenol, 2,6-dichloro-

$$$$