Mrv0541 04251301022D          

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    0.0000   -1.6500    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
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   -1.4289   -1.6500    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
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M  END
> <DATABASE_ID>
T3D3858

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H

> <INCHI_KEY>
IUGDILGOLSSKNE-UHFFFAOYSA-N

> <FORMULA>
C14H11Cl3O2

> <MOLECULAR_WEIGHT>
317.595

> <EXACT_MASS>
315.982462717

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.54602419291573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]phenol

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
4.642282403333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.236448043301623

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.626163138041106

> <JCHEM_PKA_STRONGEST_BASIC>
-5.479305922678958

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
79.66789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxychlor

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3858

> <NAME>
HPTE

> <CAS>
2971-36-0

> <SYNONYMS>
1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane; 1,1,1-Trichloro-2,2-bis(P-hydroxyphenyl)ethane; 1,1-Bis(4-hydroxyphenyl)-2,2,2-trichloroethane; 1,1-Bis(P-hydroxyphenyl)-2,2,2-trichloroethane; 2,2-Bis(4-hydroxyphenyl)-1,1,1-trichloroethane; 2,2-Bis(P-hydroxyphenyl)-1,1,1-trichloroethane; 4,4'-(2,2,2-Trichloroethylidene)diphenol; alpha,alpha-Bis(4-hydroxyphenyl)-beta,beta,beta-trichloroethane; hydroxychlor; P,P'-(2,2,2-trichloroethylidene)diphenol; P,P'-HO-ddt; P,P'-hydroxy-ddt

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Insecticide; Synthetic Compound

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