Mrv1533006041521352D          
 
 17 18  0  0  0  0            999 V2000
   14.6999   -9.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4144  -10.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9853  -10.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6999   -8.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4144  -10.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1324   -9.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9853  -10.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2707   -9.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9853   -8.4690    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.1324  -11.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8435  -10.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2707  -11.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5562  -10.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8435  -10.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5562  -10.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5615  -11.3618    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8382  -11.3583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043827

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H11Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-8,14H,9H2

> <INCHI_KEY>
CHBOSHOWERDCMH-UHFFFAOYSA-N

> <FORMULA>
C14H11Cl3

> <MOLECULAR_WEIGHT>
285.59

> <EXACT_MASS>
283.9926335

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
28.327790010115823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-chloro-4-[2-chloro-1-(4-chlorophenyl)ethyl]benzene

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
5.556015261333333

> <ALOGPS_LOGS>
-6.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
74.85610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Ddms

> <JCHEM_VEBER_RULE>
1

> <NAME>
4,4′-DDMS

> <CAS>
2642-80-0

$$$$