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Compound 20
  CheckMol                        TMF02:r0:m0
MF=C24H38O4 MW=390.56
 28 28  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -0.7326   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762   -2.2215   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5760    0.0236   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0354   -2.9541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642    1.5361   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8640   -0.7090   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0473   -4.4430   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    2.2924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522    2.2924   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1520    0.0473   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3589   -5.1756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407    3.8049   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591    1.5598   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1402    1.5598   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3707   -6.6645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3707    2.3160   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -7.3971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823    1.5834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942   -8.8860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940    2.3397   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058   -9.6186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3056    1.6070   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0176  -11.1075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6172    2.3633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9289    1.6307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2405    2.3869   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5521    1.6543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6 02  0  1  0  0
  4  7 01  0  1  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10 01  0  1  0  0
  7 11 02  0  1  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15 02  0  1  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 11 15 01  0  1  0  0
M  END

Di Octyl Phthalate

₹ 0.00 0.00

Chemical Name - Di Octyl Phthalate
Mol Weight - 390.562
Smiles - CCCCCCCCOC(c(cccc1)c1C(OCCCCCCCC)=O)=O

Property Name	Property Value
Mol Name	Di Octyl Phthalate
Molweight	390.562
Monoisotopic Mass	390.27701
Clogp	7.751
Clogs	-5.738
H Acceptors	4
Total Surface Area	345.92
Relative Psa	0.13321
Polar Surface Area	52.6
Druglikeness	-23.099
Mutagenic	high
Tumorigenic	low
Reproductive Effective	high
Irritant	low
Shape Index	0.78571
Molecular Flexibility	0.55214
Molecular Complexity	0.71956
Fragments	1
Non H Atoms	28
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	18
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	18
Symmetric Atoms	14
Smiles	CCCCCCCCOC(c(cccc1)c1C(OCCCCCCCC)=O)=O
InChIKey	InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
InChI	MQIUGAXCHLFZKX-UHFFFAOYSA-N

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Di Octyl Phthalate