IUPAC name
2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
SMILES
[O-][N+](=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1C(=O)CCCC1=O
Compound class
Enzyme Inhibitors; Alimentary Tract and Metabolism; Various Alimentary Tract and Metabolism Products;
Therapeutic area
Used as an adjunct to dietary restriction of tyrosine and phenylalanine in the treatment of hereditary tyrosinemia type 1.
Common name
Nitisinone
IUPAC name
2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
SMILES
[O-][N+](=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1C(=O)CCCC1=O
INCHI
InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2
FORMULA
C14H10F3NO5
Common name
Nitisinone
IUPAC name
2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
Molecular weight
329.228
clogP
2.853
clogS
-3.974
HBond Acceptor
5
HBond Donor
0
Total Polar Surface Area
103.02
Number of Rings
2
Rotatable Bond
4
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00177 | fluoroform |
|
FC(F)F | 0.0704 |
| FDBF00776 | 2,6-dioxocyclohexanecarbaldehyde |
|
O=CC1C(=O)CCCC1=O | 0.0024 |
| FDBF00777 | 1-nitro-3-(trifluoromethyl)benzene |
|
O=N(=O)c1cccc(c1)C(F)(F)F | 0.0007 |
| FDBF00778 | cyclohexane-1,3-dione |
|
O=C1CC(=O)CCC1 | 0.0024 |
| FDBF00779 | nitrobenzene |
|
O=N(=O)c1ccccc1 | 0.0134 |
5 ,
1
