Cannabis Compound Database: Showing Compound Card for Imazalil (CDB006242)

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Record Information

Version

1.0

Created at

2020-07-28 20:22:20 UTC

Updated at

2020-12-07 19:12:21 UTC

CannabisDB ID

CDB006242

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

Imazalil

Description

Enilconazole, 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

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Imazalil	Kegg
(+ Or -)-1-(beta-allyloxy-2,4-dichlorophenylethyl)imidazole	HMDB
(+-)-1-(beta-(Allyloxy)-2,4-dichlorophenethyl)-imidazole	HMDB
1-(2-(Allyloxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole	HMDB
1-[2-(2,4-Dichlorophenyl)-2-(2-propenyloxy)ethyl]-1H-imidazole, 9ci	HMDB
1-[2-(Allyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole	HMDB
Allyl-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl ether	HMDB
Bromazil	HMDB
Chloramizol	HMDB
Clinafarm	HMDB
Deccozil	HMDB
Deccozil S 75	HMDB
Deccozil S75	HMDB
Enilconazol	HMDB
Enilconazole (BPC)	HMDB
Eniloconazol	HMDB
Eniloconazol (SP)	HMDB
Fecundal	HMDB
Flo pro imz	HMDB
Florasan	HMDB
Freshguard	HMDB
Fung-azil	HMDB
Fungaflor	HMDB
Fungazil	HMDB
Imaverol	HMDB
Imaversol	HMDB
Imazalil (enilconazole)	HMDB
Imazalil mononitrate	HMDB
Imazalil phosphate	HMDB
Imazalil sulfate	HMDB
Imazalil sulfate (1:1)	HMDB
Imazalil sulphate	HMDB
Imazalil sulphate (1:1)	HMDB
Imazalil, ansi, bsi, iso	HMDB
Magnate	HMDB
Nuzone	HMDB
R 23979	HMDB
Rappor plus	HMDB
Enilconazole sulfate	HMDB
1H-Imidazole, 1-(2-(2,4-dichlorophenyl)-2-(2-propen-1-yloxy)ethyl)-, sulfate (1:1)	HMDB
Enilconazole	MeSH

Chemical Formula

C₁₄H₁₄Cl₂N₂O

Average Molecular Weight

297.18

Monoisotopic Molecular Weight

296.048318494

IUPAC Name

1-[2-(2,4-dichlorophenyl)-2-(prop-2-en-1-yloxy)ethyl]-1H-imidazole

Traditional Name

imazalil

CAS Registry Number

Not Available

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 Key

PZBPKYOVPCNPJY-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).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzylethers

Direct Parent

Benzylethers

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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

imidazoles (CHEBI:83829 )
ether (CHEBI:83829 )
dichlorobenzene (CHEBI:83829 )
Conazole fungicides (C18739 )

Ontology

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.62	ALOGPS
logP	3.76	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	6.77	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.05 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	78.01 m³·mol⁻¹	ChemAxon
Polarizability	29.6 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-00kf-9530000000-3f8f2d8a44ce8b7f124c	2014-09-20	View Spectrum
GC-MS	Imazalil, non-derivatized, GC-MS Spectrum	splash10-0006-9620000000-5eab79b2e44ba374700b	Spectrum
GC-MS	Imazalil, non-derivatized, GC-MS Spectrum	splash10-0006-9620000000-5eab79b2e44ba374700b	Spectrum
Predicted GC-MS	Imazalil, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9120000000-72eab8fcaca5b94ee6f4	Spectrum
Predicted GC-MS	Imazalil, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0a4i-0910000000-248106c652f986a75592	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0a4i-0900000000-41f3b9acdfdde1d091e5	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0pb9-0490000000-b6d420f7f6624b53a03f	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0pb9-0390000000-1cd07858314ae060fe4f	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0002-1390000000-52ebd080d291525b80dd	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0bt9-0900000000-cb9e57c7c28dbd152855	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 80V, Positive	splash10-0a4i-0900000000-7326f6e57ceb791efa0a	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0aor-7900000000-5ce35e02c95180f214fe	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-0a4i-0910000000-248106c652f986a75592	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0aor-5900000000-a7d7ff69c0400400adfb	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0aor-6900000000-4402cd0eaedff8fc6224	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0aor-6900000000-50dc8d0e0cec43762d60	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0a4i-4920000000-443cb62233ee2b7be558	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-052b-3590000000-fbd2cd24eed3937c202d	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0bt9-0900000000-9ae8b38aebad6caeda5a	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0aor-7900000000-22501aa0bbde661bbd6c	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0002-0090000000-b91e8aca4572d6436ced	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0290000000-f6557d75e8ed2aa3dbf8	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-c0e4f327b2d29a5217db	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-1090000000-2a7b7ed2aec6d10a5b2b	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kp-7090000000-2b99820a125d5e539177	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9100000000-eead71436092b22b285b	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1090000000-16a0f09e54189462e08d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9020000000-83e5303b12d63f0baff9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9210000000-1a094a25f829787dd05a	2016-08-03	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.40 MHz, CDCl₃, experimental)		Spectrum

Pathways

Not Available

Protein Targets

Enzymes

Not Available

Transporters

Not Available

Metal Bindings

Not Available

Receptors

Not Available

Transcriptional Factors

Not Available

Concentrations Data

Not Available

External Links

HMDB ID

HMDB0031794

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB008467

KNApSAcK ID

Not Available

Chemspider ID

34116

KEGG Compound ID

C18739

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Enilconazole

METLIN ID

Not Available

PubChem Compound

37175

PDB ID

Not Available

ChEBI ID

83829

References

General References

Moulins JR, Blais M, Montsion K, Tully J, Mohan W, Gagnon M, McRitchie T, Kwong K, Snider N, Blais DR: Multiresidue Method of Analysis of Pesticides in Medical Cannabis. J AOAC Int. 2018 Nov 1;101(6):1948-1960. doi: 10.5740/jaoacint.17-0495. Epub 2018 May 29. [PubMed:29843862 ]

Showing Compound Card for Imazalil (CDB006242)

Structure for CDB006242 (Imazalil)