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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:30 UTC
Update Date2022-03-07 02:53:07 UTC
HMDB IDHMDB0031794
Secondary Accession Numbers
  • HMDB31794
Metabolite Identification
Common 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). Based on a literature review very few articles have been published on Enilconazole.
Structure
Data?1563862172
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
Enilconazole sulfateHMDB
1H-Imidazole, 1-(2-(2,4-dichlorophenyl)-2-(2-propen-1-yloxy)ethyl)-, sulfate (1:1)HMDB
EnilconazoleMeSH
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
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
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point52.7 °CNot Available
Boiling Point347.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility180 mg/L @ 20 °C (exp)The Good Scents Company Information System
LogP3.82Not Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available165.231http://allccs.zhulab.cn/database/detail?ID=AllCCS00000782
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+162.04530932474
DeepCCS[M-H]-159.68730932474
DeepCCS[M-2H]-192.61130932474
DeepCCS[M+Na]+168.13830932474
AllCCS[M+H]+164.232859911
AllCCS[M+H-H2O]+160.632859911
AllCCS[M+NH4]+167.432859911
AllCCS[M+Na]+168.432859911
AllCCS[M-H]-163.432859911
AllCCS[M+Na-2H]-163.332859911
AllCCS[M+HCOO]-163.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EnilconazoleClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC=C3044.7Standard polar33892256
EnilconazoleClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC=C2141.0Standard non polar33892256
EnilconazoleClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC=C2149.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Enilconazole GC-EI-Q (Non-derivatized)splash10-0006-9620000000-5eab79b2e44ba374700b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Enilconazole GC-EI-Q (Non-derivatized)splash10-0006-9620000000-5eab79b2e44ba374700b2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Enilconazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9120000000-72eab8fcaca5b94ee6f42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Enilconazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00kf-9530000000-3f8f2d8a44ce8b7f124c2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Enilconazole LC-ESI-ITFT , positive-QTOFsplash10-0a4i-0910000000-248106c652f986a755922017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Enilconazole LC-ESI-ITFT , positive-QTOFsplash10-0a4i-0900000000-41f3b9acdfdde1d091e52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Enilconazole LC-ESI-ITFT , positive-QTOFsplash10-0pb9-0490000000-b6d420f7f6624b53a03f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Enilconazole LC-ESI-ITFT , positive-QTOFsplash10-0pb9-0390000000-1cd07858314ae060fe4f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Enilconazole LC-ESI-QFT , positive-QTOFsplash10-0002-1390000000-52ebd080d291525b80dd2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Enilconazole 40V, Positive-QTOFsplash10-0bt9-0900000000-cb9e57c7c28dbd1528552021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Enilconazole 80V, Positive-QTOFsplash10-0a4i-0900000000-7326f6e57ceb791efa0a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Enilconazole 90V, Positive-QTOFsplash10-0aor-7900000000-5ce35e02c95180f214fe2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Enilconazole 55V, Positive-QTOFsplash10-0a4i-0910000000-248106c652f986a755922021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Enilconazole 60V, Positive-QTOFsplash10-0aor-5900000000-a7d7ff69c0400400adfb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Enilconazole 75V, Positive-QTOFsplash10-0aor-6900000000-4402cd0eaedff8fc62242021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Enilconazole 75V, Positive-QTOFsplash10-0aor-6900000000-50dc8d0e0cec43762d602021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Enilconazole 45V, Positive-QTOFsplash10-0a4i-4920000000-443cb62233ee2b7be5582021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Enilconazole 30V, Positive-QTOFsplash10-052b-3590000000-fbd2cd24eed3937c202d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Enilconazole 50V, Positive-QTOFsplash10-0bt9-0900000000-9ae8b38aebad6caeda5a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Enilconazole 90V, Positive-QTOFsplash10-0aor-7900000000-22501aa0bbde661bbd6c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Enilconazole 15V, Positive-QTOFsplash10-0002-0090000000-b91e8aca4572d6436ced2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Enilconazole 20V, Positive-QTOFsplash10-0002-0290000000-f6557d75e8ed2aa3dbf82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Enilconazole 10V, Positive-QTOFsplash10-0002-0090000000-c0e4f327b2d29a5217db2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enilconazole 10V, Positive-QTOFsplash10-0002-1090000000-2a7b7ed2aec6d10a5b2b2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enilconazole 20V, Positive-QTOFsplash10-00kp-7090000000-2b99820a125d5e5391772016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enilconazole 40V, Positive-QTOFsplash10-00kf-9100000000-eead71436092b22b285b2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enilconazole 10V, Negative-QTOFsplash10-0002-1090000000-16a0f09e54189462e08d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enilconazole 20V, Negative-QTOFsplash10-014i-9020000000-83e5303b12d63f0baff92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enilconazole 40V, Negative-QTOFsplash10-014i-9210000000-1a094a25f829787dd05a2016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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
FooDB 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1336911
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.. .