Compound 56
  CheckMol                        TMF02:r0:m0
MF=C16H22O4 MW=278.35
 20 20  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867   -0.7437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749   -2.2310   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733    0.0118   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0354   -2.9628   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    1.5227   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8600   -0.7319   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0472   -4.4502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512    2.2782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8482    2.2782   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1466    0.0236   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3575   -5.1938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394    3.7891   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590    1.5345   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1348    1.5463   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3693   -6.6812   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    2.2900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795    1.5463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898    2.3018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3001    1.5582   -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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 15 01  0  1  0  0
M  END

2D Structure

Dibutyl Phthalate

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Chemical Name - Dibutyl Phthalate
Mol Weight - 278.347
Smiles - CCCCOC(c(cccc1)c1C(OCCCC)=O)=O

Property Name	Property Value
Mol Name	Dibutyl Phthalate
Molweight	278.347
Monoisotopic Mass	278.15181
Clogp	4.1158
Clogs	-3.578
H Acceptors	4
Total Surface Area	235.84
Relative Psa	0.19539
Polar Surface Area	52.6
Druglikeness	-6.4287
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	high
Shape Index	0.7
Molecular Flexibility	0.54357
Molecular Complexity	0.70997
Fragments	1
Non H Atoms	20
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	10
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	10
Symmetric Atoms	10
Smiles	CCCCOC(c(cccc1)c1C(OCCCC)=O)=O
InChIKey	InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
InChI	DOIRQSBPFJWKBE-UHFFFAOYSA-N

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