Mrv0541 05061311262D          

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   -1.1270    0.3020    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
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   -1.4289   -1.6500    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    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
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    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
FDB019496

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H8Cl8O2/c1-15(2,3-5(16)9(20)13(24)10(21)6(3)17)4-7(18)11(22)14(25)12(23)8(4)19/h24-25H,1-2H3

> <INCHI_KEY>
OJTHLNYBRBMCBW-UHFFFAOYSA-N

> <FORMULA>
C15H8Cl8O2

> <MOLECULAR_WEIGHT>
503.847

> <EXACT_MASS>
499.803251156

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.62416131384527

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,5,6-tetrachloro-4-[2-(2,3,5,6-tetrachloro-4-hydroxyphenyl)propan-2-yl]phenol

> <ALOGPS_LOGP>
8.55

> <JCHEM_LOGP>
8.877332826666667

> <ALOGPS_LOGS>
-8.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.766907550471278

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.159789525088174

> <JCHEM_PKA_STRONGEST_BASIC>
-8.140027647690562

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
117.71349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,5,6-tetrachloro-4-[2-(2,3,5,6-tetrachloro-4-hydroxyphenyl)propan-2-yl]phenol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019496

> <GENERIC_NAME>
Butter acids

$$$$