Compound 16
  CheckMol                        TMF02:r0:m0
MF=C11H15NaO3 MW=218.23
 15 14  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2557    1.0270   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8551    0.5252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7114    1.5056   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6100   -0.9454   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9798    2.9994   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7771   -1.9024   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.2095   -1.4472   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.8361    3.9798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5321   -3.3729   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.9644   -2.9178   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.1045    5.4737   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315   -3.8748   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.9607    6.4541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8864   -5.3453   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7 02  0  1  0  0
  5  8 01  0  1  0  0
  6  9  1  0  0  0  0
  7 10 01  0  1  0  0
  8 11 02  0  1  0  0
  9 12  1  0  0  0  0
 10 13 02  0  1  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 13 01  0  1  0  0
M  END

2D Structure

Sodium butyl paraben

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Chemical Name - Sodium butyl paraben
Mol Weight - 194.229
Smiles - CCCCOC(c(cc1)ccc1O)=O.[Na]

Property Name	Property Value
Mol Name	Sodium butyl paraben
Molweight	194.229
Monoisotopic Mass	194.094295
Clogp	2.542
Clogs	-2.301
H Acceptors	3
H Donors	1
Total Surface Area	160.9
Relative Psa	0.22461
Polar Surface Area	46.53
Druglikeness	-6.3326
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.78571
Molecular Flexibility	0.50125
Molecular Complexity	0.50377
Fragments	2
Non H Atoms	14
Non Ch Atoms	3
Electronegative Atoms	3
Rotatable Bonds	5
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	6
Symmetric Atoms	2
Smiles	CCCCOC(c(cc1)ccc1O)=O.[Na]
InChIKey	InChI=1S/C11H14O3.Na.H/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9;;/h4-7,12H,2-3,8H2,1H3;;
InChI	HDCIDYVGULZQGJ-UHFFFAOYSA-N

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