3DMET: B01042

Universal description

 
Entry B01042
Name 2-chloroethanol; ethylene chlorohydrin; glycol chlorohydrin
Formula C2H5OCl
Weight 80.5135
Canonical SMILES OCCCl
InChI 1/C2H5ClO/c3-1-2-4/h4H,1-2H2
KEGG C06753
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 80.514
LogP(o/w) 0.15
SlogP 0.2175
LogS -0.15328
SMR 1.78058
TPSA (A2) 20.23
Number of rings 0
Number of atoms 9
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 4
Number of bonds 8
   Single bonds 8
   Rotatable single bonds 1
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 70
ASA (A2) 221.769
VSA (A2) 97.5879
Density 1.1502
Diameter 3
Dipole (debye) 0.433293
Globularity 0.25564
Potential energy (kcal/mol) 6.20066
   angle bend energy 0.298983
   electrostatic energy 4.87038
   non-bond energy 6.12701
   out-of-plane energy 0
   solvation energy -7.46029
   bond stretch-bend energy 0.0466156
   torsion energy -0.333982
   Van del Waals energy 1.25663