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CHEBI:5962 - irgarol 1051

ChEBI IDCHEBI:5962
ChEBI Nameirgarol 1051
Stars
DefinitionA diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine carrying a N-tert-butyl, N'-cyclopropyl and a methylsulfanyl group at position 6.
Last Modified3 November 2014
DownloadsMolfile
FormulaC11H19N5S
Net Charge0
Average Mass253.375
Monoisotopic Mass253.13612
SMILESCSc1nc(NC2CC2)nc(NC(C)(C)C)n1
InChIInChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
InChIKeyHDHLIWCXDDZUFH-UHFFFAOYSA-N
Roles Classification
Chemical Roles:
environmental contaminant  Any minor or unwanted substance introduced into the environment that can have undesired effects.
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
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.
Application:
antifouling biocide  A compound that inhibits the growth of marine organisms.
ChEBI Ontology
Outgoing Relation(s)
irgarol 1051 (CHEBI:5962) has functional parent 1,3,5-triazine-2,4-diamine (CHEBI:38071)
irgarol 1051 (CHEBI:5962) has parent hydride 1,3,5-triazine (CHEBI:30259)
irgarol 1051 (CHEBI:5962) has role antifouling biocide (CHEBI:51076)
irgarol 1051 (CHEBI:5962) has role environmental contaminant (CHEBI:78298)
irgarol 1051 (CHEBI:5962) has role xenobiotic (CHEBI:35703)
irgarol 1051 (CHEBI:5962) is a aryl sulfide (CHEBI:35683)
irgarol 1051 (CHEBI:5962) is a cyclopropanes (CHEBI:51454)
irgarol 1051 (CHEBI:5962) is a diamino-1,3,5-triazine (CHEBI:38170)
IUPAC Name 
N-tert-butyl-N'-cyclopropyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine
Synonym  Source
CybutryneChemIDplus
Brand Name  Source
Irgarol 1051ChEBI
Manual XrefsDatabases
C10927KEGG COMPOUND
2747PPDB
Registry NumbersSources
Reaxys:792218Reaxys
CAS:28159-98-0ChemIDplus
Citations