Compound 29
  CheckMol                        TMF02:r0:m0
MF=C12H14O4 MW=222.24
 16 16  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877   -0.7443   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759   -2.2328   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    0.0118   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0354   -2.9652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635    1.5239   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8630   -0.7324   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0473   -4.4537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    2.2800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512    2.2800   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1507    0.0236   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2404    3.7921   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591    1.5358   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389    1.5358   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3704    2.2918   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817    1.5476   -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
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14 02  0  1  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 14 01  0  1  0  0
M  END

2D Structure

Diethyl Phthalate

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Chemical Name - Diethyl Phthalate
Mol Weight - 222.239
Smiles - CCOC(c(cccc1)c1C(OCC)=O)=O

Property Name	Property Value
Mol Name	Diethyl Phthalate
Molweight	222.239
Monoisotopic Mass	222.08921
Clogp	2.2982
Clogs	-2.498
H Acceptors	4
Total Surface Area	180.8
Relative Psa	0.25487
Polar Surface Area	52.6
Druglikeness	-5.4625
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	low
Shape Index	0.625
Molecular Flexibility	0.49105
Molecular Complexity	0.69426
Fragments	1
Non H Atoms	16
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	6
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	6
Symmetric Atoms	8
Smiles	CCOC(c(cccc1)c1C(OCC)=O)=O
InChIKey	InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
InChI	FLKPEMZONWLCSK-UHFFFAOYSA-N

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1 — Diethyl Phthalate | 2 — Diethyl Phthalate