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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:30 UTC
Update Date2019-01-11 19:43:24 UTC
HMDB IDHMDB0031794
Secondary Accession Numbers
  • HMDB31794
Metabolite Identification
Common NameEnilconazole
DescriptionEnilconazole is an Agricultural fungicide Enilconazole is a fungicide widely used in agriculture, particularly in the growing of citrus fruits. It is also called Imazalil, Chloramizole, Freshgard, Fungaflor, and Nuzone
Structure
Data?1547235804
Synonyms
ValueSource
ImazalilKegg
(+ Or -)-1-(beta-allyloxy-2,4-dichlorophenylethyl)imidazoleHMDB
(+-)-1-(beta-(Allyloxy)-2,4-dichlorophenethyl)-imidazoleHMDB
1-(2-(Allyloxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazoleHMDB
1-[2-(2,4-Dichlorophenyl)-2-(2-propenyloxy)ethyl]-1H-imidazole, 9ciHMDB
1-[2-(Allyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazoleHMDB
Allyl-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl etherHMDB
BromazilHMDB
ChloramizolHMDB
ClinafarmHMDB
DeccozilHMDB
Deccozil S 75HMDB
Deccozil S75HMDB
EnilconazolHMDB
Enilconazole (BPC)HMDB
EniloconazolHMDB
Eniloconazol (SP)HMDB
FecundalHMDB
flo pro IMZHMDB
FlorasanHMDB
FreshguardHMDB
Fung-azilHMDB
FungaflorHMDB
FungazilHMDB
ImaverolHMDB
ImaversolHMDB
Imazalil (enilconazole)HMDB
Imazalil mononitrateHMDB
Imazalil phosphateHMDB
Imazalil sulfateHMDB
Imazalil sulfate (1:1)HMDB
Imazalil sulphateHMDB
Imazalil sulphate (1:1)HMDB
Imazalil, ansi, bsi, isoHMDB
MagnateHMDB
NuzoneHMDB
R 23979HMDB
Rappor plusHMDB
Chemical FormulaC14H14Cl2N2O
Average Molecular Weight297.18
Monoisotopic Molecular Weight296.048318494
IUPAC Name1-[2-(2,4-dichlorophenyl)-2-(prop-2-en-1-yloxy)ethyl]-1H-imidazole
Traditional Nameimazalil
CAS Registry Number35554-44-0
SMILES
ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC=C
InChI Identifier
InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2
InChI KeyPZBPKYOVPCNPJY-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzylethers
Direct ParentBenzylethers
Alternative Parents
Substituents
  • Benzylether
  • 1,3-dichlorobenzene
  • Halobenzene
  • Chlorobenzene
  • N-substituted imidazole
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Role

Environmental role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point52.7 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP3.82Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.036 g/LALOGPS
logP3.62ALOGPS
logP3.76ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)6.77ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.05 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity78.01 m³·mol⁻¹ChemAxon
Polarizability29.6 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-EI-Q (Non-derivatized)splash10-0006-9620000000-5eab79b2e44ba374700bView in MoNA
GC-MSGC-MS Spectrum - GC-EI-Q (Non-derivatized)splash10-0006-9620000000-5eab79b2e44ba374700bView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9120000000-72eab8fcaca5b94ee6f4View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4i-0910000000-248106c652f986a75592View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4i-0900000000-41f3b9acdfdde1d091e5View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0pb9-0490000000-b6d420f7f6624b53a03fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0pb9-0390000000-1cd07858314ae060fe4fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0002-1390000000-52ebd080d291525b80ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1090000000-2a7b7ed2aec6d10a5b2bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kp-7090000000-2b99820a125d5e539177View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9100000000-eead71436092b22b285bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1090000000-16a0f09e54189462e08dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9020000000-83e5303b12d63f0baff9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9210000000-1a094a25f829787dd05aView in MoNA
MSMass Spectrum (Electron Ionization)splash10-00kf-9530000000-3f8f2d8a44ce8b7f124cView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008467
KNApSAcK IDNot Available
Chemspider ID34116
KEGG Compound IDC18739
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEnilconazole
METLIN IDNot Available
PubChem Compound37175
PDB IDNot Available
ChEBI ID83829
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .