Common name
2,2,2-trichloroethanol
IUPAC name
2,2,2-trichloroethanol
SMILES
C(O)C(Cl)(Cl)Cl
Common name
2,2,2-trichloroethanol
IUPAC name
2,2,2-trichloroethanol
SMILES
C(O)C(Cl)(Cl)Cl
INCHI
InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2
FORMULA
C2H3Cl3O
Common name
2,2,2-trichloroethanol
IUPAC name
2,2,2-trichloroethanol
Molecular weight
149.404
clogP
1.752
clogS
-1.587
Frequency
0.0010
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 |
|---|---|---|---|---|
| FDBD02196 | trichlorfon |
|
Insecticide | Insecticide |
| FDBD02211 | chloramine phosphorus |
|
Insecticide | Insecticide |
| FDBD02773 | dichloralurea |
|
Herbicide | Herbicide |
3 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4yas_ligand.mol2 | 4yas | 1 | -6.10 | C(CO)(Cl)(Cl)Cl | 7 |
| 4p6w_ligand_1_2.mol2 | 4p6w | 0.875 | -5.41 | C(O)CCl | 4 |
| 2q8h_ligand_frag_0.mol2 | 2q8h | 0.666667 | -5.90 | C(Cl)(Cl)C(=O)O | 6 |
| 2q8h_ligand.mol2 | 2q8h | 0.666667 | -5.90 | C(C(=O)O)(Cl)Cl | 7 |
| 4mgd_ligand_1_1.mol2 | 4mgd | 0.625 | -6.25 | CC(Cl)(Cl)Cl | 5 |
| 4h85_ligand_frag_0.mol2 | 4h85 | 0.583333 | -5.83 | C(Cl)C(=O)O | 5 |
| 4dzy_ligand_frag_0.mol2 | 4dzy | 0.583333 | -5.81 | O=C(O)CCl | 5 |
| 4h81_ligand_frag_0.mol2 | 4h81 | 0.583333 | -5.79 | ClCC(=O)O | 5 |
2304 ,
231
