Record Information
Version1.0
Creation date2010-04-08 22:08:06 UTC
Update date2015-07-20 22:22:38 UTC
Primary IDFDB008467
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEnilconazole
DescriptionEnilconazole, also known as imazalil or deccozil, belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). Enilconazole is a very strong basic compound (based on its pKa). Enilconazole is a potentially toxic compound.
CAS Number35554-44-0
Structure
Thumb
Synonyms
SynonymSource
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
Enilconazole sulfateMeSH
1H-Imidazole, 1-(2-(2,4-dichlorophenyl)-2-(2-propen-1-yloxy)ethyl)-, sulfate (1:1)MeSH
EnilconazoleMeSH
(+ or -)-1-(beta-allyloxy-2,4-dichlorophenylethyl)imidazolebiospider
1-[2-(2,4-Dichlorophenyl)-2-(2-propenyloxy)ethyl]-1H-imidazole, 9CIdb_source
Enilconazole (usan/inn)biospider
Enilconazole [usan:ban:inn]biospider
Flo Pro IMZdb_source
Imazalil [ansi:bsi:iso]biospider
Imazalil ateHMDB
imazalil sulfate (1:1)biospider
Imazalil, ANSI, BSI, ISOdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.036 g/LALOGPS
logP3.62ALOGPS
logP3.76ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)6.77ChemAxon
Physiological Charge1ChemAxon
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
Chemical FormulaC14H14Cl2N2O
IUPAC name1-[2-(2,4-dichlorophenyl)-2-(prop-2-en-1-yloxy)ethyl]-1H-imidazole
InChI IdentifierInChI=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
Isomeric SMILESClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC=C
Average Molecular Weight297.18
Monoisotopic Molecular Weight296.048318494
Classification
Description 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
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • N-substituted imidazole
  • Imidazole
  • Azole
  • Heteroaromatic compound
  • Ether
  • Dialkyl ether
  • Organoheterocyclic compound
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Role

Environmental role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 56.58%; H 4.75%; Cl 23.86%; N 9.43%; O 5.38%DFC
Melting Point52.7 oC
Boiling PointNot Available
Experimental Water SolubilitypH 7.6]
Experimental logP3.82TOMLIN,C (2003)
Experimental pKa6.53
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-EI-Q (Non-derivatized)splash10-0006-9620000000-5eab79b2e44ba374700bJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-Q (Non-derivatized)splash10-0006-9620000000-5eab79b2e44ba374700bJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9120000000-72eab8fcaca5b94ee6f4JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4i-0910000000-248106c652f986a75592JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4i-0900000000-41f3b9acdfdde1d091e5JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0pb9-0490000000-b6d420f7f6624b53a03fJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0pb9-0390000000-1cd07858314ae060fe4fJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0002-1390000000-52ebd080d291525b80ddJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1090000000-2a7b7ed2aec6d10a5b2bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kp-7090000000-2b99820a125d5e539177JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9100000000-eead71436092b22b285bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1090000000-16a0f09e54189462e08dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9020000000-83e5303b12d63f0baff9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9210000000-1a094a25f829787dd05aJSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-00kf-9530000000-3f8f2d8a44ce8b7f124cJSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
ChemSpider ID34116
ChEMBL IDNot Available
KEGG Compound IDC18739
Pubchem Compound ID37175
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31794
CRC / DFC (Dictionary of Food Compounds) IDDLC51-D:DLC51-D
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDEnilconazole
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference