Mrv1652305261923562D          

  9  9  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
    0.7145   -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
    0.0000    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    2.0625    0.0000 Cl  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
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM002943

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=C(Cl)C=CC(Cl)=C1

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

> <INCHI_KEY>
RANCECPPZPIPNO-UHFFFAOYSA-N

> <FORMULA>
C6H4Cl2O

> <MOLECULAR_WEIGHT>
163.001

> <EXACT_MASS>
161.963920164

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
14.20067053952974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dichlorophenol

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.8777698469999997

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.227825308199748

> <JCHEM_PKA_STRONGEST_BASIC>
-7.070236037947947

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.6485

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dichlorophenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3983

> <NAME>
2,5-Dichlorophenol

> <CAS>
583-78-8

> <SYNONYMS>
2,5-DCP; 2,5-Dichloro-Phenol; Phenol, 2,5-dichloro-; Phenol, 2,5-dichloro-, sodium salt

> <TYPES>
Organic Compound; Organochloride; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

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