3DMET: B00278

Universal description

 
Entry B00278
Name Ethylene glycol; 1,2-Ethanediol; Ethane-1,2-diol
Formula C2H6O2
Weight 62.0368
Canonical SMILES OCCO
InChI 1/C2H6O2/c3-1-2-4/h3-4H,1-2H2
CASRN® 107-21-1
COMPOUND C01380
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

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) 63.875
ASA (A2) 218.032
VSA (A2) 89.8589
Density 0.97171
Diameter 3
Dipole (debye) 0
Globularity 0.141275
Potential energy (kcal/mol) 10.7438
   angle bend energy 1.9308
   electrostatic energy 6.13973
   non-bond energy 6.91814
   out-of-plane energy 0
   solvation energy -8.71537
   bond stretch-bend energy 0.200956
   torsion energy 0.396235
   Van del Waals energy 0.778403

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry