Table 1 Descriptors in the constitutional descriptors (CD) key
From: A generalizable definition of chemical similarity for read-across
Name | Description |
|---|---|
MW | Molecular weight |
AMW | Average molecular weight |
Sv | Sum of atomic van der Waals volumes |
Mv | Mean atomic van der Waals volum |
Sp | Sum of atomic polarizabilities |
Mp | Mean atomic polarizability |
Se | Sum of atomic Sanderson electronegativities |
Me | Mean atomic Sanderson electronegativity |
nAt | Number of atoms |
nSk | Number of non-H atoms |
nBt | Number of bonds |
nBo | Number of non-H bonds |
nBm | Number of multiple bonds |
nDblBo | Number of double bonds |
nTrpBo | Number of triple bonds |
nArBo | Number of aromatic bonds |
SCBO | Sum of conventional bond orders (H-depleted) |
nH | Number of Hydrogen atoms |
nC | Number of Carbon atoms |
nN | Number of Nitrogen atoms |
nO | Number of Oxygen atoms |
nP | Number of Phosphorous atoms |
nS | Number of Sulfur atoms |
nF | Number of Fluorine atoms |
nCl | Number of Chlorine atoms |
nBr | Number of Bromine atoms |
nI | Number of Iodine atoms |
nB | Number of Boron atoms |
HPerc | Percentage of H atoms |
CPerc | Percentage of C atoms |
NPerc | Percentage of N atoms |
OPerc | Percentage of O atoms |
XPerc | Percentage of halogen atoms |
nHet | Number of heteroatoms |
nX | Number of halogen atoms |