3DMET: B01042

Universal description

 
Entry B01042
Name 2-Chloroethanol; Ethylene chlorohydrin; Glycol chlorohydrin
Formula C2H5ClO
Weight 80.0029
Canonical SMILES OCCCl
InChI 1/C2H5ClO/c3-1-2-4/h4H,1-2H2
CASRN® 107-07-3
COMPOUND C06753
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

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) 71.875
ASA (A2) 226.055
VSA (A2) 97.0873
Density 1.12019
Diameter 3
Dipole (debye) 0
Globularity 0.195252
Potential energy (kcal/mol) 6.54361
   angle bend energy 0.992385
   electrostatic energy 3.90374
   non-bond energy 5.0563
   out-of-plane energy 0
   solvation energy -5.96847
   bond stretch-bend energy 0.0759522
   torsion energy -0.460861
   Van del Waals energy 1.15256

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry