Carbendazim

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Carbendazim
Accession Number
DB13009
Type
Small Molecule
Groups
Investigational
Description

Carbendazim has been used in trials studying the treatment of Lymphoma and Unspecified Adult Solid Tumor, Protocol Specific.

Structure
Thumb
Synonyms
Not Available
External IDs
A 118 / BAS-67054F / EK-578 / FB-642 / NSC-109874
Categories
UNII
H75J14AA89
CAS number
10605-21-7
Weight
Average: 191.1867
Monoisotopic: 191.069476547
Chemical Formula
C9H9N3O2
InChI Key
TWFZGCMQGLPBSX-UHFFFAOYSA-N
InChI
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)
IUPAC Name
methyl N-(1H-1,3-benzodiazol-2-yl)carbamate
SMILES
COC(=O)NC1=NC2=CC=CC=C2N1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0031769
KEGG Compound
C10897
PubChem Compound
25429
PubChem Substance
347829145
ChemSpider
23741
BindingDB
50116313
ChEBI
3392
ChEMBL
CHEMBL70971
ZINC
ZINC000000043475
Wikipedia
Carbendazim

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentUnspecified Adult Solid Tumor, Protocol Specific1
1Unknown StatusTreatmentMalignant Lymphomas / Unspecified Adult Solid Tumor, Protocol Specific1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.825 mg/mLALOGPS
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 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity50.93 m3·mol-1ChemAxon
Polarizability19.46 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-01ox-0900000000-d0dcee8e90dd2a9993f2
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-03dl-0900000000-66f156e60b1311d8b254
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-03di-0900000000-b90e9baa17181b672c3f
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-03di-0900000000-6ab35560f7e1a5a65449
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-03di-0900000000-73665298def00103c4dd
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-03e9-1900000000-c2671f61f53982f0cc4f
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0apl-6900000000-e681bc1cde4f51afdafd
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-066u-9400000000-1bb84be4e51073c98b31
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-014i-9100000000-676d7e392680b811a06c
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0006-0900000000-082f61a661f5a52de8cf
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-03di-0900000000-9d9c815da13027c56035
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-03di-0900000000-11745a93c352387eea88
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-03di-1900000000-d6a2d8c38ca15c4d2b9b
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-06rx-5900000000-05ffdb42cffce5ceb2a5
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-03di-0900000000-051728e55a00c7dde9f3
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-03di-0900000000-44ac13539ddcb90a7a2b
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-03di-0900000000-007ce1c2131b034a4182
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-03di-0900000000-007ce1c2131b034a4182
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-03di-0900000000-8f8ad13c0f401efa32e1

Taxonomy

Description
This compound 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.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzimidazoles
Sub Class
2-benzimidazolylcarbamic acid esters
Direct Parent
2-benzimidazolylcarbamic acid esters
Alternative Parents
Benzenoids / Imidazoles / Heteroaromatic compounds / Carbamate esters / Organic carbonic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
2-benzimidazolylcarbamic acid ester / Benzenoid / Azole / Imidazole / Carbamic acid ester / Heteroaromatic compound / Carbonic acid derivative / Azacycle / Organic oxide / Organopnictogen compound
show 7 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
carbamate ester, benzimidazoles, benzimidazolylcarbamate fungicide, benzimidazole fungicide (CHEBI:3392) / Carbamate fungicides (C10897)

Drug created on October 20, 2016 20:03 / Updated on March 01, 2020 21:23

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