Chem 95 Tri Isodecyl Trimellitate

Compound 45
  CheckMol                        TMF02:r0:m0
MF=C39H66O6 MW=630.95
 45 45  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    0.7679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225    0.0354   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231    2.2799   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6343   -1.4530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343    3.0478   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0354    3.0360   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9456   -2.1854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456    2.3154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461    4.5599   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0473    4.5481   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9574   -3.6739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574    0.8269   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2569    3.0714   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585    5.3159   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2404    5.3041   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687   -4.4063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5681    2.3390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286    6.8162   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280    4.5717   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2805   -5.8948   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8794    3.0950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156    5.3277   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5917   -6.6272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1906    2.3626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1033    4.5953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6036   -8.1156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5019    3.1187   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3909    5.3514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9148   -8.8481   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8132    2.3863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6786    4.6189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2261   -8.0920   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9266  -10.3365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1244    3.1423   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9662    5.3750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4357    2.4099   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2538    4.6308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7469    3.1659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5415    5.3868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7588    4.6780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0582    2.4335   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8291    4.6544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8173    3.1659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1167    5.4104   -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
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 11 15 01  0  1  0  0
M  END

Tri Isodecyl Trimellitate

₹ 0.00 0.00

Chemical Name - Tri Isodecyl Trimellitate
Mol Weight - 630.947
Smiles - CC(C)CCCCCCCOC(c(cc1)cc(C(OCCCCCCCC(C)C)=O)c1C(OCCCCCCCC(C)C)=O)=O

Property Name	Property Value
Mol Name	Tri Isodecyl Trimellitate
Molweight	630.947
Monoisotopic Mass	630.48594
Clogp	12.815
Clogs	-9.089
H Acceptors	6
Total Surface Area	556.53
Relative Psa	0.1242
Polar Surface Area	78.9
Druglikeness	-12.213
Mutagenic	high
Tumorigenic	low
Reproductive Effective	high
Irritant	high
Shape Index	0.57778
Molecular Flexibility	0.56799
Molecular Complexity	0.8153
Fragments	1
Non H Atoms	45
Non Ch Atoms	6
Electronegative Atoms	6
Rotatable Bonds	30
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	33
Symmetric Atoms	3
Smiles	CC(C)CCCCCCCOC(c(cc1)cc(C(OCCCCCCCC(C)C)=O)c1C(OCCCCCCCC(C)C)=O)=O
InChIKey	InChI=1S/C39H66O6/c1-31(2)22-16-10-7-13-19-27-43-37(40)34-25-26-35(38(41)44-28-20-14-8-11-17-23-32(3)4)36(30-34)39(42)45-29-21-15-9-12-18-24-33(5)6/h25-26,30-33H,7-24,27-29H2,1-6H3
InChI	FJFYFBRNDHRTHL-UHFFFAOYSA-N

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1 - Tri Isodecyl Trimellitate
2 - Tri Isodecyl Trimellitate

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Tri Isodecyl Trimellitate