Mrv1652306031606052D          

 40 44  0  0  0  0            999 V2000
    4.0954   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.6039    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046    1.5395    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 12  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22 13  2  0  0  0  0
 23 13  1  0  0  0  0
 25 14  2  0  0  0  0
 25 15  1  0  0  0  0
 26 16  2  0  0  0  0
 26 17  1  0  0  0  0
 27 18  2  0  0  0  0
 27 19  1  0  0  0  0
 28 20  2  0  0  0  0
 28 21  1  0  0  0  0
 29 22  1  0  0  0  0
 29 24  2  0  0  0  0
 30 23  2  0  0  0  0
 30 24  1  0  0  0  0
 33 25  1  0  0  0  0
 34 26  1  0  0  0  0
 35 27  1  0  0  0  0
 36 28  1  0  0  0  0
 37 29  1  0  0  0  0
 38 30  1  0  0  0  0
 39 31  2  0  0  0  0
 39 33  1  0  0  0  0
 39 34  1  0  0  0  0
 39 37  1  0  0  0  0
 40 32  2  0  0  0  0
 40 35  1  0  0  0  0
 40 36  1  0  0  0  0
 40 38  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042692

> <DATABASE_NAME>
chemdb

> <SMILES>
O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC(OP(=O)(OC2=CC=CC=C2)OC2=CC=CC=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H24O8P2/c31-39(33-25-14-5-1-6-15-25,34-26-16-7-2-8-17-26)37-29-22-13-23-30(24-29)38-40(32,35-27-18-9-3-10-19-27)36-28-20-11-4-12-21-28/h1-24H

> <INCHI_KEY>
OWICEWMBIBPFAH-UHFFFAOYSA-N

> <FORMULA>
C30H24O8P2

> <MOLECULAR_WEIGHT>
574.462

> <EXACT_MASS>
574.094641729

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
54.367504316741254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(diphenoxyphosphoryl)oxy]phenyl diphenyl phosphate

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
8.202061566666666

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.095088336136865

> <JCHEM_POLAR_SURFACE_AREA>
89.52000000000002

> <JCHEM_REFRACTIVITY>
148.80520000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(diphenoxyphosphoryl)oxy]phenyl diphenyl phosphate

> <JCHEM_VEBER_RULE>
0

> <NAME>
tetraphenyl m-phenylene bis(phosphate)

> <CAS>
57583-54-7

$$$$