CHEBI:46081 - fluconazole

Main ChEBI Ontology Automatic Xrefs
ChEBI Name fluconazole
ChEBI ID CHEBI:46081
Definition A member of the class of triazoles that is propan-2-ol substituted at position 1 and 3 by 1H-1,2,4-triazol-1-yl groups and at position 2 by a 2,4-difluorophenyl group. It has been shown to exhibit antifungal activity.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:46079, CHEBI:5099
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Formula C13H12F2N6O
Net Charge 0
Average Mass 306.27103
InChI InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
InChIKey RFHAOTPXVQNOHP-UHFFFAOYSA-N
SMILES OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
Roles Classification
Chemical Role(s): environmental contaminant
Any minor or unwanted substance introduced into the environment that can have undesired effects.
Biological Role(s): P450 inhibitor
An enzyme inhibitor that interferes with the activity of cytochrome P450 involved in catalysis of organic substances.
xenobiotic
A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.
antifungal agent
An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce.
antimicrobial agent
A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
(via azole antibiotic )
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ChEBI Ontology
Outgoing fluconazole (CHEBI:46081) has functional parent 1,3-difluorobenzene (CHEBI:38584)
fluconazole (CHEBI:46081) has parent hydride 1H-1,2,4-triazole (CHEBI:35550)
fluconazole (CHEBI:46081) has role antifungal agent (CHEBI:35718)
fluconazole (CHEBI:46081) has role environmental contaminant (CHEBI:78298)
fluconazole (CHEBI:46081) has role P450 inhibitor (CHEBI:50183)
fluconazole (CHEBI:46081) has role xenobiotic (CHEBI:35703)
fluconazole (CHEBI:46081) is a azole antibiotic (CHEBI:86323)
fluconazole (CHEBI:46081) is a difluorobenzene (CHEBI:38582)
fluconazole (CHEBI:46081) is a tertiary alcohol (CHEBI:26878)
fluconazole (CHEBI:46081) is a triazoles (CHEBI:35727)
IUPAC Name
2-(2,4-difluorophenyl)-1,3-bis-(1H-1,2,4-triazol-1-yl)propan-2-ol
INNs Sources
fluconazol ChemIDplus
fluconazole ChemIDplus
fluconazolum ChemIDplus
Synonyms Sources
2,4-difluoro-α,α-bis(1H-1,2,4-triazol-1-ylmethyl)benzyl alcohol ChemIDplus
2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL PDBeChem
Elazor ChemIDplus
Brand Names Sources
Biozole ChEBI
Diflucan ChEBI
Triflucan ChEBI
Database Links Databases
D00322 KEGG DRUG
DB00196 DrugBank
Fluconazole Wikipedia
GB2099818 Patent
HMDB14342 HMDB
TPF PDBeChem
US4404216 Patent
View more database links
Registry Numbers Types Sources
4269710 Beilstein Registry Number Beilstein
7311650 Reaxys Registry Number Reaxys
86386-73-4 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
11366931 PubMed citation CiteXplore
16822276 PubMed citation CiteXplore
23171950 PubMed citation CiteXplore
23793863 PubMed citation CiteXplore
Last Modified
03 July 2015