Compound 58
  CheckMol                        TMF02:r0:m0
MF=C26H42O4 MW=418.62
 30 30  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872   -0.7322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754   -2.2202   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745    0.0236   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0354   -2.9524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627    1.5352   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8617   -0.7086   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0472   -4.4404   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518    2.2910   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    2.2910   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1490    0.0472   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3581   -5.1726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    3.8027   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590    1.5589   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1371    1.5589   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3699   -6.6606   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699    2.3147   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808   -7.3928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808    1.5825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926   -8.8808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9916    2.3383   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034   -9.6130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3025    1.6061   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143   -8.8571   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152  -11.1010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6133    2.3619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9242    1.6297   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2351    2.3855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2469    3.8971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5459    1.6533   -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
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 11 15 01  0  1  0  0
M  END

2D Structure

Di-isononyl Phthalate

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Chemical Name - Di-isononyl Phthalate
Mol Weight - 418.615
Smiles - CC(C)CCCCCCOC(c(cccc1)c1C(OCCCCCCC(C)C)=O)=O

Property Name	Property Value
Mol Name	Di-isononyl Phthalate
Molweight	418.615
Monoisotopic Mass	418.30831
Clogp	8.1876
Clogs	-6.058
H Acceptors	4
Total Surface Area	367.92
Relative Psa	0.12524
Polar Surface Area	52.6
Druglikeness	-12.213
Mutagenic	high
Tumorigenic	low
Reproductive Effective	high
Irritant	low
Shape Index	0.73333
Molecular Flexibility	0.56752
Molecular Complexity	0.72141
Fragments	1
Non H Atoms	30
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	18
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	20
Symmetric Atoms	16
Smiles	CC(C)CCCCCCOC(c(cccc1)c1C(OCCCCCCC(C)C)=O)=O
InChIKey	InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3
InChI	HBGGXOJOCNVPFY-UHFFFAOYSA-N

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