Common name
(1R)-1,2,2,2-tetrachloroethanol
IUPAC name
(1R)-1,2,2,2-tetrachloroethanol
SMILES
[C@@H](Cl)(C(Cl)(Cl)Cl)O
Common name
(1R)-1,2,2,2-tetrachloroethanol
IUPAC name
(1R)-1,2,2,2-tetrachloroethanol
SMILES
[C@@H](Cl)(C(Cl)(Cl)Cl)O
INCHI
InChI=1S/C2H2Cl4O/c3-1(7)2(4,5)6/h1,7H/t1-/m0/s1
FORMULA
C2H2Cl4O
Common name
(1R)-1,2,2,2-tetrachloroethanol
IUPAC name
(1R)-1,2,2,2-tetrachloroethanol
Molecular weight
183.849
clogP
2.379
clogS
-1.867
Frequency
0.0003
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
20.23
Number of Rings
0
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02083 | chlorethoxyfos |
|
Insecticide | Insecticide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4yas_ligand.mol2 | 4yas | 0.8 | -6.10 | C(CO)(Cl)(Cl)Cl | 7 |
| 4p6w_ligand_1_2.mol2 | 4p6w | 0.7 | -5.41 | C(O)CCl | 4 |
| 2q8h_ligand_frag_0.mol2 | 2q8h | 0.571429 | -5.90 | C(Cl)(Cl)C(=O)O | 6 |
| 2q8h_ligand.mol2 | 2q8h | 0.571429 | -5.90 | C(C(=O)O)(Cl)Cl | 7 |
| 4mgd_ligand_1_1.mol2 | 4mgd | 0.5 | -6.25 | CC(Cl)(Cl)Cl | 5 |
| 4h85_ligand_frag_0.mol2 | 4h85 | 0.5 | -5.83 | C(Cl)C(=O)O | 5 |
| 4dzy_ligand_frag_0.mol2 | 4dzy | 0.5 | -5.81 | O=C(O)CCl | 5 |
| 4h81_ligand_frag_0.mol2 | 4h81 | 0.5 | -5.79 | ClCC(=O)O | 5 |
2309 ,
231
