Mrv0541 02241204162D          

 21 22  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -4.8395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.4105    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
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0061

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC=C(C=C1)C(C1=CC=C(OC)C=C1)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3

> <INCHI_KEY>
IAKOZHOLGAGEJT-UHFFFAOYSA-N

> <FORMULA>
C16H15Cl3O2

> <MOLECULAR_WEIGHT>
345.648

> <EXACT_MASS>
344.013762845

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.7313744393627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
4.9340705153333335

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.523840182616051

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
88.6325

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.98e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxychlor

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0061

> <NAME>
Methoxychlor

> <CAS>
72-43-5

> <SYNONYMS>
1, 1-Bis(p-methoxyphenyl)-2,2,2-trichloroethane; 1,1'-(2,2, 2-Trichloroethylidene)bis(4-methoxybenzene); 1,1'-(2,2,2-trichloroethane-1,1-diyl)bis(4-methoxybenzene); 1,1'-(2,2,2-Trichloroethylidene)bis(4-methoxybenzene); 1,1,1-Trichloro-2, 2-bis(p-anisyl)ethane; 1,1,1-Trichloro-2, 2-bis(p-methoxyphenyl)ethane; 1,1,1-Trichloro-2, 2-di(4-methoxyphenyl)ethane; 1,1,1-Trichloro-2,2-bis(4-methoxyphenyl)ethane; 1,1,1-Trichloro-2,2-bis(p-anisyl)ethane; 1,1,1-Trichloro-2,2-bis(p-methoxyphenyl)ethane; 1,1,1-Trichloro-2,2-bis-(p-methoxyphenyl)ethane; 1,1,1-Trichloro-2,2-di(4-methoxyphenyl)ethane; 1,1-Bis(p-methoxyphenyl)-2,2,2-trichloroethane; 2, 2-Di(p-methoxyphenyl)-1,1,1-trichloroethane; 2,2,2-t richloro-1,1-bis(4-methoxyphenyl)ethane; 2,2,2-Trichloro-1,1-bis(4-methoxyphenyl)ethane; 2,2-Bis (p-methoxyphenol)-1,1,1-trichloroethane; 2,2-Bis(4-methoxyphenyl)-1,1,1-trichloroethane; 2,2-Bis(p-anisyl)-1, 1,1-trichloroethane; 2,2-Bis(p-anisyl)-1,1,1-trichloroethane; 2,2-Bis(p-methoxyphenyl)-1,1, 1-trichloroethane; 2,2-Bis(p-methoxyphenyl)-1,1,1-trichloroethane; 2,2-Di(p-anisyl)-1,1,1-trichloroethane; 2,2-Di(p-methoxyphenyl)-1,1,1-trichloroethane; 2,2-Di-(p-methoxyphenyl)-1,1,1-trichloroethane; 2,2-Di-p-anisyl-1,1,1-trichloroethane; 4,4-(2,2,2-Trichloroethylidene)dianisole; Bis(p-anisyl)-1,1,1-trichloroethane; Bis(p-methoxyphenyl)-1,1,1-trichloroethane; Di(p-methoxyphenyl) trichloromethyl methane; Di(p-methoxyphenyl)trichloromethyl methane; Dianisyl trichloroethane; Dianisyltrichlorethane; Dianisyltrichloroethane; Dimethox ydiphenyltrichloroethane; Dimethoxy-DDT; Dimethoxy-DT; Dimethoxydiphenyltrichloroethane; Maralate; Marlate; Maxie; Meocl; Methoxcide; Methoxo; Methoxy DDT; Methoxy-DDT; Metoksychlor; p, p'-methoxychlor; p,p'-(dimethoxydiphenyl)trichloroethane; p,p'-dimethoxydiphenyltrichl oroethane; p,p'-dimethoxydiphenyltrichloroethane; p,p'-DMDT; p,p'-methoxychlor; Pmethoxychlor; Prentox; Trichloroethane dianisyl

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

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