Compound 103
  CheckMol                        TMF02:r0:m0
MF=C9H14O6 MW=218.21
 15 14  0  0  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5074   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719    2.2612   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190    2.2729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    3.7686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438    4.5223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471    4.5223   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275    3.7804   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543    3.7804   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111    4.5341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616    4.5341   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994    6.0415   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948    3.7921   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9688    3.7921   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6733    6.0415   -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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
M  END

2D Structure

Triacetin

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Chemical Name - Triacetin
Mol Weight - 218.204
Smiles - CC(OCC(COC(C)=O)OC(C)=O)=O

Property Name	Property Value
Mol Name	Triacetin
Molweight	218.204
Monoisotopic Mass	218.07904
Clogp	0.0102
Clogs	-1.071
H Acceptors	6
Total Surface Area	173.55
Relative Psa	0.39827
Polar Surface Area	78.9
Druglikeness	-0.38141
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.6
Molecular Flexibility	0.59465
Molecular Complexity	0.42796
Fragments	1
Non H Atoms	15
Non Ch Atoms	6
Electronegative Atoms	6
Rotatable Bonds	8
Sp3 Atoms	9
Symmetric Atoms	5
Smiles	CC(OCC(COC(C)=O)OC(C)=O)=O
InChIKey	InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3
InChI	URAYPUMNDPQOKB-UHFFFAOYSA-N

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1 — Triacetin | 2 — Triacetin