Mrv1572004191602082D          

 26 28  0  0  0  0            999 V2000
    2.4454   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -0.7954    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
    1.0164    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.0809    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16  1  1  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 17  2  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18  3  1  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 21 15  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  2  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007900

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC=C(OP(=O)(OC2=CC=C(C)C=C2)OC2=CC=C(C)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3

> <INCHI_KEY>
BOSMZFBHAYFUBJ-UHFFFAOYSA-N

> <FORMULA>
C21H21O4P

> <MOLECULAR_WEIGHT>
368.369

> <EXACT_MASS>
368.117746154

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.01982500343401

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris(4-methylphenyl) phosphate

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
6.627917859333333

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.395066342815303

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
102.55519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tri-P-cresyl phosphate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tri-p-tolyl phosphate

> <CAS>
78-32-0

> <SYNONYMS>
Tri-P-Cresyl phosphate; Tricresyl phosphate; Tricresylphosphate, ortho-; tris(methylphenyl) phosphate

$$$$