Chem Trixylenyl Phosphate Pacific

Compound 139
  CheckMol                        TMF02:r0:m0
MF=C24H33O4P MW=416.50
 29 31  0  3  0               999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871    0.7558   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.4879   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -0.7321   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108    0.7558   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226   -2.2200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743    0.0236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226    2.2673   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344   -3.7079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333   -1.4643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354   -2.9640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614   -0.7085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    1.5351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625   -1.4643   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354    3.0348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333    3.0230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354    1.5351   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451   -4.4401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441   -2.1964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451    0.0472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1486    0.0472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496    2.3027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    2.2909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472    4.5463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451    4.5345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441    2.2791   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559   -3.6843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368    1.5587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580    5.3021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  1  0  0
  6 10  1  0  1  0  0
  6 11  1  0  0  0  0
  7 12  1  0  1  0  0
  7 13  1  0  1  0  0
  7 14  1  0  0  0  0
  8 15  1  0  1  0  0
  8 16  1  0  1  0  0
  8 17  1  0  0  0  0
  9 18  2  0  1  0  0
 10 19  1  0  1  0  0
 10 20  1  0  0  0  0
 12 21  2  0  1  0  0
 13 22  1  0  1  0  0
 13 23  1  0  0  0  0
 15 24  2  0  1  0  0
 16 25  1  0  1  0  0
 16 26  1  0  0  0  0
 18 27  1  0  1  0  0
 21 28  1  0  1  0  0
 24 29  1  0  1  0  0
 19 27  2  0  1  0  0
 22 28  2  0  1  0  0
 25 29  2  0  1  0  0
M  END

Trixylenyl Phosphate

₹ 0.00 0.00

Chemical Name - Trixylenyl Phosphate
Mol Weight - 416.496
Smiles - CC1C=CC=CC1(C)OP(OC1(C)C=CC=CC1C)(OC1(C)C=CC=CC1C)=O

Property Name	Property Value
Mol Name	Trixylenyl Phosphate
Molweight	416.496
Monoisotopic Mass	416.211647
Clogp	3.9964
Clogs	-3.868
H Acceptors	4
Total Surface Area	328.06
Relative Psa	0.14333
Polar Surface Area	54.57
Druglikeness	-15.261
Mutagenic	low
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Shape Index	0.37931
Molecular Flexibility	0.63574
Molecular Complexity	0.74106
Fragments	1
Non H Atoms	29
Non Ch Atoms	5
Electronegative Atoms	5
Stereo Centers	6
Rotatable Bonds	6
Rings Closures	3
Small Rings	3
Sp3 Atoms	16
Symmetric Atoms	18
Smiles	CC1C=CC=CC1(C)OP(OC1(C)C=CC=CC1C)(OC1(C)C=CC=CC1C)=O
InChIKey	InChI=1S/C24H33O4P/c1-19-13-7-10-16-22(19,4)26-29(25,27-23(5)17-11-8-14-20(23)2)28-24(6)18-12-9-15-21(24)3/h7-21H,1-6H3
InChI	MCEDFAFCVSVWOM-UHFFFAOYSA-N

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Trixylenyl Phosphate