Mrv0541 02241204562D          

 21 22  0  0  0  0            999 V2000
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    0.4934    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D0617

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3

> <INCHI_KEY>
RAPBNVDSDCTNRC-UHFFFAOYSA-N

> <FORMULA>
C16H14Cl2O3

> <MOLECULAR_WEIGHT>
325.187

> <EXACT_MASS>
324.031999728

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.10430579735245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.268338451333333

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.98775490955954

> <JCHEM_PKA_STRONGEST_BASIC>
-4.553756002558656

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
82.60940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Acar

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0617

> <NAME>
Chlorbenzylate

> <CAS>
510-15-6

> <SYNONYMS>
4,4'-Dichlorobenzilate; 4,4'-Dichlorobenzilic acid ethyl ester; Ben-o-chlor; Benz-o-chlor; Benzilan; Benzilen; Chlorbenside; Chlorbenzilat; Chlorbenzilate; Chlorbenzylic acid; Chlorobenzylate; Dichlorobenzilic acid ethyl ester; Ethyl 2-hydroxy-2,2-bis(4-chlorophenyl)acetate; Ethyl 2-hydroxy-2,2-di(p-chlorophenyl)acetate; Ethyl 4, 4'-dichlorodiphenyl glycollate; Ethyl 4,4'-dichlorobenzilate; Ethyl 4,4'-dichlorodiphenyl glycollate; ethyl 4,4'-dichlorodiphenylglycol late; ethyl 4,4'-dichlorodiphenylglycollate; Ethyl 4,4'-dichlorophenyl glycollate; Ethyl bis(4-chlorophenyl)(hydroxy)acetate; Ethyl di(p-chlorophenyl)glycollate; Ethyl ester OF 4,4'-dichlorobenzilic acid; Ethyl p, p'-dichlorobenzilate; Ethyl p,p'-dichlorobenzilate; Ethyl-2-hydroxy-2,2-bis(4-chlorophenyl)acetate; Ethyl-4,4'-dichlorobenzilate; Ethyldichlorobenzilate

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Ether; Ester; Pollutant; Synthetic Compound

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