Showing Compound Card for Propiconazole (CDB006184)

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Record Information
Version1.0
Created at2020-07-28 20:14:24 UTC
Updated at2020-11-18 16:40:13 UTC
CannabisDB IDCDB006184
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NamePropiconazole
DescriptionPropiconazole belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. Based on a literature review very few articles have been published on Propiconazole.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(+-)-1-[2-(2,4-Dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl-methyl]-1H-1,2,4-triazoleChEBI
1-((2-(2,4-Dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl)methyl)-1H-1,2,4-triazoleMeSH
Chemical FormulaC15H17Cl2N3O2
Average Molecular Weight342.22
Monoisotopic Molecular Weight341.069782217
IUPAC Name1-{[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole
Traditional Namepropiconazole
CAS Registry Number60207-90-1
SMILES
CCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1
InChI Identifier
InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
InChI KeySTJLVHWMYQXCPB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentDichlorobenzenes
Alternative Parents
Substituents
  • 1,3-dichlorobenzene
  • Ketal
  • Aryl chloride
  • Aryl halide
  • Meta-dioxolane
  • Azole
  • 1,2,4-triazole
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Acetal
  • Azacycle
  • Oxacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.48ALOGPS
logP4.33ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)2.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area49.17 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity96.86 m³·mol⁻¹ChemAxon
Polarizability33.51 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPropiconazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPropiconazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 23V, positivesplash10-0pb9-0960000000-c6ed3ac1cef39b5852a62020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 10V, positivesplash10-0006-0009000000-37c1396db55f88e12c8e2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 20V, positivesplash10-052f-2519000000-c2b526891522830695c12020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 30V, positivesplash10-0a4i-1900000000-f8c78b041ab7720986572020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 40V, positivesplash10-0a4i-1900000000-0b5a492c730bd6919dc52020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 51V, positivesplash10-0a4i-0900000000-ff7bac49a58377204a442020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 61V, positivesplash10-0a4i-0900000000-b47bb5bf7c2d26b3c9ff2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 10V, positivesplash10-0006-0009000000-eb352097f504fd7df6c82020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 20V, positivesplash10-0006-0009000000-31555f7c864952ff83152020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 30V, positivesplash10-0a4i-3911000000-2015527fa2ddd82b9c532020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 40V, positivesplash10-0a4i-4900000000-42b93fdaaab17fa2a8fa2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 50V, positivesplash10-0a4i-4900000000-f5433d7feeac75befe482020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-IT 1V, positivesplash10-0a4i-0920000000-b17106ec5ce352f8b1562020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 37V, positivesplash10-0a4i-0900000000-b3654ba07b5f16b85ee32020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 54V, positivesplash10-0a4i-0900000000-bc863de70d6e029e9a112020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 23V, positivesplash10-0pb9-0960000000-d21c20e2e801bfc5661f2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 23V, positivesplash10-052f-3809000000-e0050261c7247e7241812020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 20V, positivesplash10-0aou-7925000000-653b0c5df225bc8a2ffd2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 27V, positivesplash10-0aor-4900000000-109b96967d6d9dc447a92020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-4009000000-83d5f1a661bedd56eaba2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9046000000-6931593a2ec0aa8299ad2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uk9-9100000000-263aff4ae1240ee761f42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9002000000-50708f2d59c46ce6cc932016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-1a14d3f1ebd9e44c5a782016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9010000000-c2fab46bf5a4a6d404392016-08-03View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0256825
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID39402
KEGG Compound IDC11121
BioCyc IDCPD-14540
BiGG IDNot Available
Wikipedia LinkPropiconazole
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID8489
References
General References
  1. Taylor A, Birkett JW: Pesticides in cannabis: A review of analytical and toxicological considerations. Drug Test Anal. 2020 Feb;12(2):180-190. doi: 10.1002/dta.2747. Epub 2020 Jan 19. [PubMed:31834671 ]
  2. Cuypers E, Vanhove W, Gotink J, Bonneure A, Van Damme P, Tytgat J: The use of pesticides in Belgian illicit indoor cannabis plantations. Forensic Sci Int. 2017 Aug;277:59-65. doi: 10.1016/j.forsciint.2017.05.016. Epub 2017 May 25. [PubMed:28609661 ]