Compound 11
  CheckMol                        TMF02:r0:m0
MF=C18H32O7 MW=360.45
 25 24  0  0  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074    0.7656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6147    0.0353   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191    2.2732   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221    0.7891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3309    3.7808   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    1.5312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265    1.5312   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295    0.0589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485    2.2849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339    2.2849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5368    0.8127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    3.7925   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    1.5429   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9457    3.7925   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2412    1.5429   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8442    0.0707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8161    2.2967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5486    2.2967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999    1.5547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8560    1.5547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3837    2.3085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1634    2.3085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6675    1.5665   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4707    1.5665   -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  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 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
 23 25  1  0  0  0  0
M  END

2D Structure

Tributyl Citrate

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Chemical Name - Tributyl Citrate
Mol Weight - 360.445
Smiles - CCCCOC(CC(CC(OCCCC)=O)(C(OCCCC)=O)O)=O

Property Name	Property Value
Mol Name	Tributyl Citrate
Molweight	360.445
Monoisotopic Mass	360.214805
Clogp	3.0993
Clogs	-2.833
H Acceptors	7
H Donors	1
Total Surface Area	301.65
Relative Psa	0.27257
Polar Surface Area	99.13
Druglikeness	-5.077
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.6
Molecular Flexibility	0.74717
Molecular Complexity	0.65055
Fragments	1
Non H Atoms	25
Non Ch Atoms	7
Electronegative Atoms	7
Rotatable Bonds	17
Sp3 Atoms	19
Symmetric Atoms	8
Smiles	CCCCOC(CC(CC(OCCCC)=O)(C(OCCCC)=O)O)=O
InChIKey	InChI=1S/C18H32O7/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2/h22H,4-14H2,1-3H3
InChI	ZFOZVQLOBQUTQQ-UHFFFAOYSA-N

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