Compound 87
  CheckMol                        TMF02:r0:m0
MF=C14H14O4 MW=246.26
 18 18  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078    0.7540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6156    0.0236   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196    2.2621   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6273   -1.4609   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273    3.0161   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0353    3.0161   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9351   -2.2032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9351    2.2857   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6391    4.5242   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0471    4.5242   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9469   -3.6877   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9469    0.8012   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2429    3.0397   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549    5.2783   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5507    2.3092   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8585    3.0633   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1663    2.3328   -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  2  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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 15 01  0  1  0  0
M  END

2D Structure

Di Allyl Phthalate

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Chemical Name - Di Allyl Phthalate
Mol Weight - 246.261
Smiles - C=CCOC(c(cccc1)c1C(OCC=C)=O)=O

Property Name	Property Value
Mol Name	Di Allyl Phthalate
Molweight	246.261
Monoisotopic Mass	246.08921
Clogp	2.836
Clogs	-2.916
H Acceptors	4
Total Surface Area	205.36
Relative Psa	0.22439
Polar Surface Area	52.6
Druglikeness	-10.159
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	high
Shape Index	0.66667
Molecular Flexibility	0.55368
Molecular Complexity	0.70492
Fragments	1
Non H Atoms	18
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	8
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	4
Symmetric Atoms	9
Smiles	C=CCOC(c(cccc1)c1C(OCC=C)=O)=O
InChIKey	InChI=1S/C14H14O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-8H,1-2,9-10H2
InChI	QUDWYFHPNIMBFC-UHFFFAOYSA-N

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