Common name
toluene
IUPAC name
toluene
SMILES
c1(ccccc1)C
Common name
toluene
IUPAC name
toluene
SMILES
c1(ccccc1)C
INCHI
InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
FORMULA
C7H8
Common name
toluene
IUPAC name
toluene
Molecular weight
92.138
clogP
2.443
clogS
-1.933
Frequency
0.1268
HBond Acceptor
0
HBond Donor
0
Total PolarSurface Area
0
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02286 | phenothrin |
|
Insecticide | Insecticide |
| FDBD02290 | pyresmethrin |
|
Insecticide | Insecticide |
| FDBD02293 | resmethrin |
|
Insecticide | Insecticide |
| FDBD02294 | bioresmethrin |
|
Insecticide | Insecticide |
| FDBD02295 | cismethrin |
|
Insecticide | Insecticide |
| FDBD02303 | valerate |
|
Insecticide | Insecticide |
| FDBD02304 | etofenprox |
|
Insecticide | Insecticide |
| FDBD02305 | flufenprox |
|
Insecticide | Insecticide |
| FDBD02306 | halfenprox |
|
Insecticide | Insecticide |
| FDBD02309 | sulfoxime |
|
Insecticide | Insecticide |
369 ,
37
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4i7k_ligand_frag_0.mol2 | 4i7k | 1 | -7.31 | Cc1ccccc1 | 7 |
| 4i7k_ligand.mol2 | 4i7k | 1 | -7.31 | Cc1ccccc1 | 8 |
| 4w53_ligand_frag_0.mol2 | 4w53 | 1 | -7.31 | Cc1ccccc1 | 7 |
| 4w53_ligand.mol2 | 4w53 | 1 | -7.31 | Cc1ccccc1 | 8 |
| 1usi_ligand_1_1.mol2 | 1usi | 1 | -7.29 | c1(ccccc1)C | 7 |
| 4w55_ligand_1_1.mol2 | 4w55 | 1 | -7.29 | Cc1ccccc1 | 7 |
| 3gkz_ligand_1_1.mol2 | 3gkz | 1 | -7.24 | Cc1ccccc1 | 7 |
| 4gqp_ligand_1_1.mol2 | 4gqp | 1 | -7.24 | Cc1ccccc1 | 7 |
| 1mh5_ligand_1_0.mol2 | 1mh5 | 1 | -7.22 | Cc1ccccc1 | 7 |
2592 ,
260
