Common name
(1R)-1-amino-2,2,2-trichloroethanol
IUPAC name
(1R)-1-amino-2,2,2-trichloroethanol
SMILES
C(Cl)(Cl)(Cl)[C@@H](O)N
Common name
(1R)-1-amino-2,2,2-trichloroethanol
IUPAC name
(1R)-1-amino-2,2,2-trichloroethanol
SMILES
C(Cl)(Cl)(Cl)[C@@H](O)N
INCHI
InChI=1S/C2H4Cl3NO/c3-2(4,5)1(6)7/h1,7H,6H2/t1-/m1/s1
FORMULA
C2H4Cl3NO
Common name
(1R)-1-amino-2,2,2-trichloroethanol
IUPAC name
(1R)-1-amino-2,2,2-trichloroethanol
Molecular weight
164.418
clogP
1.020
clogS
-0.882
Frequency
0.0003
HBond Acceptor
1
HBond Donor
3
Total PolarSurface Area
46.25
Number of Rings
0
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02773 | dichloralurea |
|
Herbicide | Herbicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4yas_ligand.mol2 | 4yas | 0.666667 | -6.10 | C(CO)(Cl)(Cl)Cl | 7 |
| 4p6w_ligand_1_2.mol2 | 4p6w | 0.583333 | -5.41 | C(O)CCl | 4 |
| 4hj2_ligand_2_122.mol2 | 4hj2 | 0.583333 | -5.04 | C(CCl)[NH3+] | 4 |
| 2q8h_ligand_frag_0.mol2 | 2q8h | 0.5 | -5.90 | C(Cl)(Cl)C(=O)O | 6 |
| 2q8h_ligand.mol2 | 2q8h | 0.5 | -5.90 | C(C(=O)O)(Cl)Cl | 7 |
| 4zow_ligand_1_0.mol2 | 4zow | 0.5 | -5.65 | C(Cl)(Cl)C(=O)N | 6 |
| 4djo_ligand_1_14.mol2 | 4djo | 0.5 | -5.61 | C(Cl)(Cl)C(=O)N | 6 |
| 1ct8_ligand_1_7.mol2 | 1ct8 | 0.5 | -5.58 | ClC(Cl)C(=O)N | 6 |
| 4hj2_ligand_3_646.mol2 | 4hj2 | 0.466667 | -5.03 | C(CCl)[NH2+]C | 5 |
| 4h85_ligand_frag_0.mol2 | 4h85 | 0.4375 | -5.83 | C(Cl)C(=O)O | 5 |
245 ,
25
