Mrv1652306031607072D          

 24 24  0  0  0  0            999 V2000
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  2  0  0  0  0
 24  7  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043638

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC(CC)COC(=O)C1=C(C(O)=O)C(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H18Cl4O4/c1-3-5-6-8(4-2)7-24-16(23)10-9(15(21)22)11(17)13(19)14(20)12(10)18/h8H,3-7H2,1-2H3,(H,21,22)

> <INCHI_KEY>
FIWDKSLQWSWFPK-UHFFFAOYSA-N

> <FORMULA>
C16H18Cl4O4

> <MOLECULAR_WEIGHT>
416.12

> <EXACT_MASS>
413.9959199

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
39.85151495862425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5-tetrachloro-6-{[(2-ethylhexyl)oxy]carbonyl}benzoic acid

> <ALOGPS_LOGP>
6.18

> <JCHEM_LOGP>
7.073062229333333

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8009867309998353

> <JCHEM_PKA_STRONGEST_BASIC>
-7.036775088773431

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
96.70689999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5-tetrachloro-6-{[(2-ethylhexyl)oxy]carbonyl}benzoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Ethylhexyl tetrachlorophthalate

$$$$