EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:138246 - (S)-carfentrazone-ethyl

ChEBI IDCHEBI:138246
ChEBI Name(S)-carfentrazone-ethyl
Stars
ASCII Name(S)-carfentrazone-ethyl
DefinitionAn ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate that has S configuration.
Last Modified17 August 2017
SubmitterGareth Owen
DownloadsMolfile
FormulaC15H14Cl2F3N3O3
Net Charge0
Average Mass412.195
Monoisotopic Mass411.03643
SMILESCCOC(=O)[C@@H](Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3/t10-/m0/s1
InChIKeyMLKCGVHIFJBRCD-JTQLQIEISA-N
Roles Classification
Application:
proherbicide  A compound that, on administration, must undergo chemical conversion by biochemical (enzymatic), chemical (possibly following an enzymatic step), or physical (e.g. photochemical) activation processes before becoming the pharmacologically active herbicide for which it is a proherbicide.
ChEBI Ontology
Outgoing Relation(s)
(S)-carfentrazone-ethyl (CHEBI:138246) has functional parent (S)-carfentrazone (CHEBI:138242)
(S)-carfentrazone-ethyl (CHEBI:138246) is a ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate (CHEBI:138244)
(S)-carfentrazone-ethyl (CHEBI:138246) is enantiomer of (R)-carfentrazone-ethyl (CHEBI:138245)
Incoming Relation(s)
carfentrazone-ethyl (CHEBI:3416) has part (S)-carfentrazone-ethyl (CHEBI:138246)
(R)-carfentrazone-ethyl (CHEBI:138245) is enantiomer of (S)-carfentrazone-ethyl (CHEBI:138246)
IUPAC Name 
ethyl (2S)-2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate
Synonym  Source
ethyl (2S)-2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propionateIUPAC