Compound 28
  CheckMol                        TMF02:r0:m0
MF=C10H10O4 MW=194.19
 14 14  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    0.7528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    0.0118   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175    2.2585   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6232   -1.4704   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232    3.0113   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0353    3.0231   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9289    2.2703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349    4.5170   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0471    4.5288   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9406    0.7881   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2346    3.0231   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    5.2816   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5403    2.2820   -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
  6  8  1  0  0  0  0
  6  9 01  0  1  0  0
  7 10 02  0  1  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13 02  0  1  0  0
 12 14  1  0  0  0  0
 10 13 01  0  1  0  0
M  END

2D Structure

Dimethyl Phthalate

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Chemical Name - Dimethyl Phthalate
Mol Weight - 194.185
Smiles - COC(c(cccc1)c1C(OC)=O)=O

Property Name	Property Value
Mol Name	Dimethyl Phthalate
Molweight	194.185
Monoisotopic Mass	194.05791
Clogp	1.4856
Clogs	-1.898
H Acceptors	4
Total Surface Area	153.28
Relative Psa	0.30063
Polar Surface Area	52.6
Druglikeness	-3.9278
Mutagenic	high
Tumorigenic	low
Reproductive Effective	high
Irritant	high
Shape Index	0.57143
Molecular Flexibility	0.47099
Molecular Complexity	0.66888
Fragments	1
Non H Atoms	14
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	4
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	4
Symmetric Atoms	7
Smiles	COC(c(cccc1)c1C(OC)=O)=O
InChIKey	InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3
InChI	NIQCNGHVCWTJSM-UHFFFAOYSA-N

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1 — Dimethyl Phthalate | 2 — Dimethyl Phthalate