Showing Compound Card for Tebuconazole (CDB006185)

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Record Information
Version1.0
Created at2020-07-28 20:14:27 UTC
Updated at2020-11-18 16:40:13 UTC
CannabisDB IDCDB006185
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameTebuconazole
Description1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine. Based on a literature review very few articles have been published on 1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
FolicurChEMBL, MeSH
TebuconazoleMeSH
alpha-(2-(4-Chlorophenyl)ethyl)-alpha-(1,1-dimethylethyl)- 1H-1,2,4-triazole-1-ethanolMeSH
(RS)-1-(4-Chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1- ylmethyl)pentan-3-olMeSH
Chemical FormulaC16H22ClN3O
Average Molecular Weight307.82
Monoisotopic Molecular Weight307.14514
IUPAC Name1-(4-chlorophenyl)-4,4-dimethyl-3-[(1H-1,2,4-triazol-1-yl)methyl]pentan-3-ol
Traditional Nametebuconazole
CAS Registry NumberNot Available
SMILES
CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1
InChI Identifier
InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
InChI KeyPXMNMQRDXWABCY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylbutylamines
Direct ParentPhenylbutylamines
Alternative Parents
Substituents
  • Phenylbutylamine
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Azole
  • Heteroaromatic compound
  • 1,2,4-triazole
  • Tertiary alcohol
  • Azacycle
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • 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
logP3.6ALOGPS
logP3.69ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)13.86ChemAxon
pKa (Strongest Basic)2.27ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.94 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity96.9 m³·mol⁻¹ChemAxon
Polarizability33.13 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSTebuconazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTebuconazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTebuconazole, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTebuconazole, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 21V, positivesplash10-0fr6-0940000000-766e01c29780dcc7942f2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 9V, positivesplash10-0a4i-0009000000-67296a2d3afb81d2cdef2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 18V, positivesplash10-0a4i-4009000000-25de7fead7800ce5533e2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 27V, positivesplash10-00di-9100000000-4c61e3c027896e86a9b12020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 36V, positivesplash10-00di-9300000000-4a8ae0f083db6a86ca0c2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 46V, positivesplash10-00di-9300000000-3ef7216054bedbacaa432020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 55V, positivesplash10-00di-9300000000-733684c6770e96012a152020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 33V, positivesplash10-00di-9300000000-c58470441aa6af05f6ae2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 49V, positivesplash10-00di-9500000000-a78998a8506b3f4f33e02020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 21V, positivesplash10-0fr6-0950000000-e8705a8a382739258d522020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 21V, positivesplash10-05fr-9105000000-f6e98d45d61807e3db3d2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 21V, positivesplash10-00di-9001000000-0cbbbcd0f6bc9b01e9992020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 35V, positivesplash10-014i-0900000000-f5fe69d6010e08251f9d2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 35V, positivesplash10-0006-0960000000-2085db56c9513471cdb32020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 35V, positivesplash10-0f6x-0960000000-8cc4a08eb81977c9ed0a2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 65V, positivesplash10-0f6x-0940000000-aa112aa75f193fcd54de2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - Q Exactive HF , positivesplash10-05fr-9005000000-26582f4316d0221439fa2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, positivesplash10-0a4i-0009000000-58f292fee9a6058f58e02020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 20V, positivesplash10-0a4i-0009000000-1abc9ce3031f65f13f5f2020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-0095000000-576da6fd934794274e862016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-e3b1197dae4fe54e80022016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9320000000-33f893dbbd15e25444982016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9012000000-be760f28f74c995da4cf2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9031000000-b0c065c4c1a469946e6c2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-e65a9623f19c8afadc402016-08-04View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0258762
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID77680
KEGG Compound IDC18489
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID83779
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 ]