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Compound 42
  CheckMol                        TMF02:r0:m0
MF=C6H15NO3 MW=149.19
 10  9  0  0  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034    0.7515   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068    0.0117   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102    0.7632   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219    2.2663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2136    0.0235   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420    3.0178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5170    0.7750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6538    4.5208   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8204    0.0352   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END

Tri Ethanol Amine

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Chemical Name - Tri Ethanol Amine
Mol Weight - 149.189
Smiles - OCCN(CCO)CCO

Property Name	Property Value
Mol Name	Tri Ethanol Amine
Molweight	149.189
Monoisotopic Mass	149.105194
Clogp	-1.6968
Clogs	0.814
H Acceptors	4
H Donors	3
Total Surface Area	125.41
Relative Psa	0.34168
Polar Surface Area	63.93
Druglikeness	-1.7102
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Shape Index	0.7
Molecular Flexibility	0.84708
Molecular Complexity	0.48648
Fragments	1
Non H Atoms	10
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	6
Sp3 Atoms	10
Symmetric Atoms	6
Amines	1
Alkyl Amines	1
Basic Nitrogens	1
Smiles	OCCN(CCO)CCO
InChIKey	InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2
InChI	GSEJCLTVZPLZKY-UHFFFAOYSA-N

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Tri Ethanol Amine