Mrv0541 02241204182D          

 20 21  0  0  0  0            999 V2000
   -0.1105   -1.2375    0.0000 O   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
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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    0.0000    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 C   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0144

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H

> <INCHI_KEY>
UOAMTSKGCBMZTC-UHFFFAOYSA-N

> <FORMULA>
C14H9Cl5O

> <MOLECULAR_WEIGHT>
370.486

> <EXACT_MASS>
367.909603445

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
33.08378685340655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethan-1-ol

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
5.558430721

> <ALOGPS_LOGS>
-6.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.028857494180365

> <JCHEM_PKA_STRONGEST_BASIC>
-4.535777732045507

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
86.81139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dicofol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0144

> <NAME>
Dicofol

> <CAS>
115-32-2

> <SYNONYMS>
1,1-Bis(4-chlorophenyl)-2,2,2-trichloroethanol; 1,1-Bis(chlorophenyl)-2,2,2-trichloroethanol; 1,1-Bis(p-Chlorophenyl)-2,2,2-trichloroethanol; 1,1-bis-(chlorophenyl)-2,2,2-trichloroethanol; 1,1-Bis-(p-chlorophenyl)-2,2,2-trichloroethanol; 2,2,2-Trichloro-1,1-bis(4-chlorophenyl)ethanol; 2,2,2-Trichloro-1,1-bis(p-chlorophenyl)ethanol; 2,2,2-Trichloro-1,1-di(4-chlorophenyl)ethanol; 2,2,2-Trichloro-1,1-di-(4-chlorophenyl)ethanol; 4,4'-Dichloro-.alpha.-(trichloromethyl)benzhydrol; 4,4'-Dichloro-a-(trichloromethyl)benzhydrol; 4,4'-Dichloro-alpha-(trichloromethyl)benzhydrol; 4-chloro-alpha-(4-Chlorophenyl)-alpha-(trichloromethyl)benzenemethanol; Acarin; Bis(chlorophenyl)-2,2,2-trichl oroethanol; Bis(chlorophenyl)-2,2,2-trichloroethanol; Carbax; Carbox; Cekudifol; Decofol; Di-(p-chlorophenyl)trichloromethylcarbinol; Dichlorokelthane; Dicomite; DTMC; Fumite dicofol; Hifol; Hilfol; Keltane; Kelthane; Kelthane a; Kelthane dust base; Kelthanethanol; Kelthone; Mifol; Milbol; Mitigan; p,p'-di cofol; p,p'-dicofol; p,p'-kelthane; p,p-dicofol; Para,para'-kelthane; Tricofol

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

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