Mrv1572004191603552D          

 23 24  0  0  0  0            999 V2000
    2.6368    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    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
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 13 11  2  0  0  0  0
 14  6  1  0  0  0  0
 14 12  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 20  2  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 19  2  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013842

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H11Cl4O4P/c1-2-20-23(19,21-13-5-3-9(15)7-11(13)17)22-14-6-4-10(16)8-12(14)18/h3-8H,2H2,1H3

> <INCHI_KEY>
HEMINMLPKZELPP-UHFFFAOYSA-N

> <FORMULA>
C14H11Cl4O4P

> <MOLECULAR_WEIGHT>
416.01

> <EXACT_MASS>
413.9149066

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
35.682705303021635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(2,4-dichlorophenyl) ethyl phosphate

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
6.202681902666667

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.291160175524222

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
91.62179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosdiphen

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phenol, 3,4-bis(1-methylethyl)-

> <CAS>
68155-50-0

$$$$