Showing Compound Card for Myclobutanil (CDB006188)

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Record Information
Version1.0
Created at2020-07-28 20:14:39 UTC
Updated at2020-11-18 16:40:14 UTC
CannabisDB IDCDB006188
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameMyclobutanil
Description(R)-Myclobutanil, also known as systhane, belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety. Based on a literature review a significant number of articles have been published on (R)-Myclobutanil.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
SysthaneHMDB
(R)-2-p-Chlorophenyl-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrileHMDB
Chemical FormulaC15H17ClN4
Average Molecular Weight288.775
Monoisotopic Molecular Weight288.114174271
IUPAC Name2-(4-chlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]hexanenitrile
Traditional Namemyclobutanil
CAS Registry Number88671-89-0
SMILES
CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1
InChI Identifier
InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
InChI KeyHZJKXKUJVSEEFU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentChlorobenzenes
Alternative Parents
Substituents
  • Chlorobenzene
  • Aryl chloride
  • Aryl halide
  • Azole
  • Heteroaromatic compound
  • 1,2,4-triazole
  • Azacycle
  • Carbonitrile
  • Nitrile
  • Organoheterocyclic compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organohalogen compound
  • Organochloride
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point63°CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.8ALOGPS
logP3.66ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)2.27ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area54.5 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity91.68 m³·mol⁻¹ChemAxon
Polarizability30.18 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-MSMyclobutanil, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMyclobutanil, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 20V, positivesplash10-00di-0490000000-fcfb99794b82c3ede1a62020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 8V, positivesplash10-000i-0090000000-100c47c9c42d51443cfb2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 17V, positivesplash10-0079-6190000000-3b99b485c30ee59460df2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 25V, positivesplash10-00fr-9800000000-4558553a7d268304c28e2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 34V, positivesplash10-00b9-5900000000-e18bee0f7cdf70389c3e2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 43V, positivesplash10-00b9-4900000000-3c9e94084d58ea9a05b02020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 51V, positivesplash10-00b9-4900000000-68d11140a84852a614712020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 20V, positivesplash10-00dr-9260000000-c20f8d7cf640d18c5ca72020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, positivesplash10-000i-0090000000-1023ba33e7f36a8678db2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 20V, positivesplash10-002r-0690000000-af12a61338305b3990662020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 30V, positivesplash10-004i-0900000000-0b762c59ca809e9496012020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 40V, positivesplash10-004i-0900000000-7289f613731c193ad6682020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 50V, positivesplash10-004i-0900000000-dc5019d4c2b90807de9b2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 26V, positivesplash10-00di-9410000000-9641ac1cca4c00b9bbd12020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0079-6190000000-3b99b485c30ee59460df2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-00di-0490000000-504bec76aff3e03667ec2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-00di-0490000000-a9180023808b2400ce612021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-00fr-9800000000-4558553a7d268304c28e2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 25V, Positivesplash10-000i-0090000000-f73f96055bd40b47f77c2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-0090000000-a095f596c21a6b4dbde12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-0090000000-d266056e3662d044ac022016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9340000000-7fbabd9caa575c48d1af2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014r-9080000000-bccc3e6f3f1711478e8e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9080000000-72f9d4ede1b66ba410aa2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-7ae9fb504c0935db938e2016-08-03View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0243541
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID6096
KEGG Compound IDC18477
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMyclobutanil
METLIN IDNot Available
PubChem Compound6336
PDB IDNot Available
ChEBI ID83729
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 ]