Mrv1572004221603372D          

 26 28  0  0  0  0            999 V2000
    2.0625    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    1.5395    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 16  1  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  2  0  0  0  0
 17  2  1  0  0  0  0
 17  8  1  0  0  0  0
 17 14  2  0  0  0  0
 18  3  1  0  0  0  0
 18  9  1  0  0  0  0
 18 15  2  0  0  0  0
 19 10  2  0  0  0  0
 19 13  1  0  0  0  0
 20 11  2  0  0  0  0
 20 14  1  0  0  0  0
 21 12  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>
CHEM008285

> <DATABASE_NAME>
chemdb

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

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

> <INCHI_KEY>
RMLPZKRPSQVRAB-UHFFFAOYSA-N

> <FORMULA>
C21H21O4P

> <MOLECULAR_WEIGHT>
368.369

> <EXACT_MASS>
368.117746154

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.05486408678057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris(3-methylphenyl) phosphate

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
6.627917859333333

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.395719629281484

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
102.55519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tri-M-cresyl phosphate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tricresylphosphate, meta-

> <CAS>
563-04-2

> <SYNONYMS>
Tri-m-tolyl phosphate; tris(3-methylphenyl) phosphate

$$$$