Showing Compound Card for Carbendazim (CDB006205)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Show more...Show more...
Record Information
Version1.0
Created at2020-07-28 20:15:40 UTC
Updated at2020-12-07 19:12:20 UTC
CannabisDB IDCDB006205
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameCarbendazim
DescriptionCarbendazim, also known as bavistin or kolfugo, belongs to the class of organic compounds known as 2-benzimidazolylcarbamic acid esters. These are aromatic heteropolycyclic compounds that contain a carbamic acid ester group, which is N-linked to the C2-atom of a benzimidazole moiety. Carbendazim is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on Carbendazim.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Chemical FormulaC9H9N3O2
Average Molecular Weight191.1867
Monoisotopic Molecular Weight191.069476547
IUPAC Namemethyl N-(1H-1,3-benzodiazol-2-yl)carbamate
Traditional Namecarbendazim
CAS Registry Number10605-21-7
SMILES
COC(=O)NC1=NC2=CC=CC=C2N1
InChI Identifier
InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)
InChI KeyTWFZGCMQGLPBSX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-benzimidazolylcarbamic acid esters. These are aromatic heteropolycyclic compounds that contain a carbamic acid ester group, which is N-linked to the C2-atom of a benzimidazole moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzimidazoles
Sub Class2-benzimidazolylcarbamic acid esters
Direct Parent2-benzimidazolylcarbamic acid esters
Alternative Parents
Substituents
  • 2-benzimidazolylcarbamic acid ester
  • Benzenoid
  • Azole
  • Imidazole
  • Carbamic acid ester
  • Heteroaromatic compound
  • Carbonic acid derivative
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Environmental role:

Industrial application:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point302 - 307°CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.029 mg/mL at 24°C [TOMLIN,C (1994); pH4]Not Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.46ALOGPS
logP1.8ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)9.7ChemAxon
pKa (Strongest Basic)4.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area67.01 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity50.93 m³·mol⁻¹ChemAxon
Polarizability19.46 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-MSCarbendazim, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-2900000000-c38742ca2595eba7bf98Spectrum
Predicted GC-MSCarbendazim, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0031769
DrugBank IDDB13009
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008442
KNApSAcK IDNot Available
Chemspider ID23741
KEGG Compound IDC10897
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCarbendazim
METLIN IDNot Available
PubChem Compound25429
PDB IDNot Available
ChEBI ID3392
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 ]