Mrv0541 05061311582D          

 22 24  0  0  0  0            999 V2000
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   -3.7934    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    0.3020    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
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  5  2  0  0  0  0
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 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4505

> <DATABASE_NAME>
t3db

> <SMILES>
OC(C1=CC=C(Cl)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H

> <INCHI_KEY>
NHOWDZOIZKMVAI-UHFFFAOYSA-N

> <FORMULA>
C17H12Cl2N2O

> <MOLECULAR_WEIGHT>
331.196

> <EXACT_MASS>
330.03266843

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.33446898551444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-chlorophenyl)(4-chlorophenyl)pyrimidin-5-ylmethanol

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.922957059666667

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.12652991772322

> <JCHEM_PKA_STRONGEST_BASIC>
1.04306768494885

> <JCHEM_POLAR_SURFACE_AREA>
46.010000000000005

> <JCHEM_REFRACTIVITY>
89.58539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
BLOC

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4505

> <NAME>
Fenarimol

> <CAS>
60168-88-9

> <SYNONYMS>
(2-Chlorophenyl)(4-chlorophenyl)(pyrimidin-5-yl)methanol; (2-Chlorophenyl)(4-chlorophenyl)-5-pyrimidinylmethanol; (2-Chlorophenyl)(4-chlorophenyl)5-pyrimidinylmethanol; (2-Chlorophenyl)(4-chlorophenyl)pyrimidin-5-ylmethanol; (2-Chlorophenyl)-α-(4-chlorophenyl)-5-pyrimidinemethanol; (2-Chlorphenyl)(4-chlorphenyl)-5-pyrimidinylmethanol; (2-Chlorphenyl)(4-chlorphenyl)pyrimidin-5-ylmethanol; (4-Chloro-phenyl)-(2-chloro-phenyl)-pyrimidin-5-yl-methanol; (±)-2,4'-Dichloro-α-(pyrimidin-5-yl)benzhydryl alcohol; 2,4'-Dichloro-α-(pyrimidin-5-yl)benzhydryl Alcohol; Fenarimol; Rimidin; Rubigan

> <TYPES>
Organic Compound; Organochloride; Pesticide; Metabolite; Synthetic Compound; Fungicide

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