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Biological and Environmental Research Ontology
Last uploaded:
December 23, 2022
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| Preferred Name | nitisinone | |
| Synonyms |
2-(alpha,alpha,alpha-Trifluoro-2-nitro-p-tuluoyl)-1,3-cyclohexanedione nitisinonum Orfadin nitisinona nitisinone 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione |
|
| Definitions |
A cyclohexanone that is cyclohexane-1,3-dione substituted at position 2 by a 2-nitro-4-(trifluoromethyl)benzoyl group. It is used in the treatment of hereditary tyrosinemia type 1. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_50378 |
|
| alternative term |
2-(alpha,alpha,alpha-Trifluoro-2-nitro-p-tuluoyl)-1,3-cyclohexanedione nitisinonum Orfadin nitisinona nitisinone 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
|
|
| charge |
0
|
|
| database_cross_reference |
PMID:22885033 PMID:23430917 PMID:23430914 PMID:23511227 PMID:23311542 DrugBank:DB00348 PMID:23250512 PMID:21813063 PMID:17152330 PMID:21968110 HMDB:HMDB0014492 PMID:17458044 PMID:14668946 Wikipedia:Nitisinone Patent:US5550165 PMID:20883679 PMID:22456946 KEGG:D05177 Patent:US5006158 PMID:23486607 CAS:104206-65-7 Reaxys:8639943 PMID:15297036 PMID:21752152 Patent:US4774360 PMID:23146787 PMID:21620748 Patent:EP186118 PMID:23203167 Patent:US5668089 PMID:21377430 Drug_Central:1944 PMID:21968107
|
|
| definition |
A cyclohexanone that is cyclohexane-1,3-dione substituted at position 2 by a 2-nitro-4-(trifluoromethyl)benzoyl group. It is used in the treatment of hereditary tyrosinemia type 1.
|
|
| formula |
C14H10F3NO5
|
|
| has_exact_synonym |
2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
|
|
| has_obo_namespace |
chebi_ontology
|
|
| has_related_synonym |
2-(alpha,alpha,alpha-Trifluoro-2-nitro-p-tuluoyl)-1,3-cyclohexanedione nitisinonum Orfadin nitisinona nitisinone
|
|
| id |
CHEBI:50378
|
|
| in_subset | ||
| 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
|
|
| inchikey |
OUBCNLGXQFSTLU-UHFFFAOYSA-N
|
|
| label |
nitisinone
|
|
| mass |
329.22810
|
|
| monoisotopicmass |
329.05111
|
|
| notation |
CHEBI:50378
|
|
| prefLabel |
nitisinone
|
|
| smiles |
[O-][N+](=O)c1cc(ccc1C(=O)C1C(=O)CCCC1=O)C(F)(F)F
|
|
| subClassOf |
http://purl.obolibrary.org/obo/CHEBI_38321 |
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