Common name
2,6-dioxocyclohexanecarbaldehyde
IUPAC name
2,6-dioxocyclohexanecarbaldehyde
SMILES
O=CC1C(=O)CCCC1=O
Common name
2,6-dioxocyclohexanecarbaldehyde
IUPAC name
2,6-dioxocyclohexanecarbaldehyde
SMILES
O=CC1C(=O)CCCC1=O
INCHI
InChI=1S/C7H8O3/c8-4-5-6(9)2-1-3-7(5)10/h4-5H,1-3H2
FORMULA
C7H8O3
Common name
2,6-dioxocyclohexanecarbaldehyde
IUPAC name
2,6-dioxocyclohexanecarbaldehyde
Molecular weight
140.137
clogP
1.470
clogS
-1.016
Frequency
0.0024
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
51.21
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00232 | Nitisinone |
|
Enzyme Inhibitors; Alimentary Tract and Metabolism; Various Alimentary Tract and Metabolism Products; | Used as an adjunct to dietary restriction of tyrosine and phenylalanine in the treatment of hereditary tyrosinemia type 1. |
| FDBD02466 | fenquinotrione |
|
Herbicide | Herbicide |
| FDBD02467 | ketospiradox |
|
Herbicide | Herbicide |
| FDBD02469 | mesotrione |
|
Herbicide | Herbicide |
| FDBD02470 | sulcotrione |
|
Herbicide | Herbicide |
| FDBD02471 | tefuryltrione |
|
Herbicide | Herbicide |
| FDBD02472 | tembotrione |
|
Herbicide | Herbicide |
7 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2wuf_ligand_2_9.mol2 | 2wuf | 0.875 | -7.12 | C([C@@H]1[C@H]2CCC(=O)[C@]2(CCC1=O)C)C | 14 |
| 2wuf_ligand_1_4.mol2 | 2wuf | 0.875 | -6.94 | C[C@@H]1[C@H]2CCC(=O)[C@]2(CCC1=O)C | 13 |
| 2wuf_ligand_frag_5.mol2 | 2wuf | 0.875 | -6.63 | C1[C@H]2CCC(=O)[C@]2(CCC1=O)C | 12 |
| 3hd3_ligand_1_9.mol2 | 3hd3 | 0.866667 | -6.23 | C(=O)C1CCCCC1 | 8 |
| 1so2_ligand_1_1.mol2 | 1so2 | 0.866667 | -6.05 | [C@@H]1(CCCCC1=O)C | 8 |
| 2ko7_ligand_frag_1.mol2 | 2ko7 | 0.866667 | -5.80 | O=C1CC[C@H](C[C@@H]1C)C | 9 |
| 1q6k_ligand_1_1.mol2 | 1q6k | 0.866667 | -5.58 | C1CCCCC1CC=O | 9 |
| 1dbk_ligand.mol2 | 1dbk | 0.8125 | -9.22 | C1CC(=O)C[C@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CCC1=O)C | 22 |
150 ,
16
