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CHEBI:83671 - (S)-isoconazole nitrate

ChEBI IDCHEBI:83671
ChEBI Name(S)-isoconazole nitrate
Stars
ASCII Name(S)-isoconazole nitrate
DefinitionAn organic nitrate salt obtained by reaction of equimolar amounts of (S)-isoconazole and nitric acid.
Last Modified9 July 2015
SubmitterSteve
DownloadsMolfile
FormulaC18H14Cl4N2O.HNO3
Net Charge0
Average Mass479.147
Monoisotopic Mass476.98167
SMILESClc1ccc([C@@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1.O=[N+]([O-])O
InChIInChI=1S/C18H14Cl4N2O.HNO3/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21;2-1(3)4/h1-8,11,18H,9-10H2;(H,2,3,4)/t18-;/m1./s1
InChIKeyNNGQLSIGRSTLLU-GMUIIQOCSA-N
ChEBI Ontology
Outgoing Relation(s)
(S)-isoconazole nitrate (CHEBI:83671) has part (S)-isoconazole(1+) (CHEBI:83673)
(S)-isoconazole nitrate (CHEBI:83671) is a organic nitrate salt (CHEBI:51085)
(S)-isoconazole nitrate (CHEBI:83671) is enantiomer of (R)-isoconazole nitrate (CHEBI:83669)
Incoming Relation(s)
isoconazole nitrate (CHEBI:31728) has part (S)-isoconazole nitrate (CHEBI:83671)
(R)-isoconazole nitrate (CHEBI:83669) is enantiomer of (S)-isoconazole nitrate (CHEBI:83671)
IUPAC Name 
1-[(2S)-2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole nitrate