3DMET: B00278

Universal description

 
Entry B00278
Name ethylene glycol; 1,2-ethanediol; ethane-1,2-diol
Formula C2H6O2
Weight 62.0674
Canonical SMILES OCCO
InChI 1/C2H6O2/c3-1-2-4/h3-4H,1-2H2
KEGG C01380
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 62.068
LogP(o/w) -1.098
SlogP -1.029
LogS 0.81454
SMR 1.41716
TPSA (A2) 40.46
Number of rings 0
Number of atoms 10
   Chiral atoms 0
   H-bond acceptor 2
   H-bond donor 2
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 4
Number of bonds 9
   Single bonds 9
   Rotatable single bonds 1
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 61.375
ASA (A2) 206.465
VSA (A2) 87.2557
Density 1.01129
Diameter 3
Dipole (debye) 0.681821
Globularity 0.416827
Potential energy (kcal/mol) 6.84871
   angle bend energy 0.164124
   electrostatic energy 3.90096
   non-bond energy 5.99385
   out-of-plane energy 0
   solvation energy -9.96827
   bond stretch-bend energy 0.0239026
   torsion energy 0.533131
   Van del Waals energy 2.09289