Common name
nitrobenzene
IUPAC name
nitrobenzene
SMILES
O=N(=O)c1ccccc1
Common name
nitrobenzene
IUPAC name
nitrobenzene
SMILES
O=N(=O)c1ccccc1
INCHI
InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H
FORMULA
C6H5NO2
Common name
nitrobenzene
IUPAC name
nitrobenzene
Molecular weight
123.109
clogP
0.096
clogS
-1.454
Frequency
0.0134
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
34.14
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01838 | Venetoclax |
|
; | For the treatment of patients with chronic lymphocytic leukemia (CLL) with 17p deletion, as detected by an FDA approved test, who have received at least one prior therapy. |
| FDBD02184 | parathion |
|
Insecticide | Insecticide |
| FDBD02185 | parathion-methyl |
|
Insecticide | Insecticide |
| FDBD02201 | EPN |
|
Insecticide | Insecticide |
| FDBD02364 | etnipromid |
|
Herbicide | Herbicide |
| FDBD02368 | fomesafen |
|
Herbicide | Herbicide |
| FDBD02369 | halosafen |
|
Herbicide | Herbicide |
| FDBD02469 | mesotrione |
|
Herbicide | Herbicide |
| FDBD02541 | bifenox |
|
Herbicide | Herbicide |
| FDBD02542 | chlomethoxyfen |
|
Herbicide | Herbicide |
39 ,
4
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1kel_ligand_frag_0.mol2 | 1kel | 1 | -7.14 | c1c(cccc1)N(=O)=O | 9 |
| 1yej_ligand_frag_0.mol2 | 1yej | 1 | -7.08 | c1ccc(cc1)N(=O)=O | 9 |
| 1yei_ligand_frag_0.mol2 | 1yei | 1 | -7.07 | c1ccc(cc1)N(=O)=O | 9 |
| 3g4g_ligand_frag_1.mol2 | 3g4g | 1 | -7.07 | c1(ccccc1)N(=O)=O | 9 |
| 3iad_ligand_frag_0.mol2 | 3iad | 1 | -7.03 | c1cc(ccc1)N(=O)=O | 9 |
| 3b66_ligand_frag_0.mol2 | 3b66 | 1 | -6.98 | c1cc(ccc1)N(=O)=O | 9 |
| 3az8_ligand_frag_0.mol2 | 3az8 | 1 | -6.96 | c1cc(ccc1)N(=O)=O | 9 |
| 1ct8_ligand_frag_11.mol2 | 1ct8 | 1 | -6.93 | c1ccc(cc1)N(=O)=O | 9 |
| 3g45_ligand_frag_1.mol2 | 3g45 | 1 | -6.93 | c1cc(ccc1)N(=O)=O | 9 |
115 ,
12
