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3DMET: B00278
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| 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 |
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2D and 3D structures/descriptors
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| 2D Structure |
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| 3D structure (visualized by Jmol) |
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2D descriptors
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3D descriptors
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| Formal charge |
0
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| Weight |
62.068
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| LogP(o/w) |
-1.098
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| SlogP |
-1.029
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| LogS |
0.81454
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| SMR |
1.41716
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| TPSA (A2) |
40.46
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| Number of rings |
0
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| Number of atoms |
10
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| Chiral atoms |
0
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| H-bond acceptor |
2
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| H-bond donor |
2
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
4
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| Number of bonds |
9
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| Single bonds |
9
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| Rotatable single bonds |
1
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| Double bonds |
0
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
63.875
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| ASA (A2) |
218.032
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| VSA (A2) |
89.8589
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| Density |
0.97171
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| Diameter |
3
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| Dipole (debye) |
0
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| Globularity |
0.141275
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| Potential energy (kcal/mol) |
10.7438
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| angle bend energy |
1.9308
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| electrostatic energy |
6.13973
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| non-bond energy |
6.91814
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| out-of-plane energy |
0
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| solvation energy |
-8.71537
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| bond stretch-bend energy |
0.200956
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| torsion energy |
0.396235
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| Van del Waals energy |
0.778403
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Three-dimensionalizing operation
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| converted by |
CONCORD standalone
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| confirmed by |
InChI
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| status |
Completely same chiraliry
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