Cannabis Compound Database: Showing Compound Card for Carbendazim (CDB006205)

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Record Information

Version

1.0

Created at

2020-07-28 20:15:40 UTC

Updated at

2020-12-07 19:12:20 UTC

CannabisDB ID

CDB006205

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

Carbendazim

Description

Carbendazim, 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

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1H-Benzimidazol-2-ylcarbamic acid methyl ester	ChEBI
2-(Methoxy-carbonylamino)-benzimidazol	ChEBI
2-(Methoxycarbonylamino)-benzimidazole	ChEBI
2-(Methoxycarbonylamino)benzimidazole	ChEBI
2-Benzimidazolecarbamic acid methyl ester	ChEBI
BMC	ChEBI
Carbendazime	ChEBI
MBC	ChEBI
Mecarzole	ChEBI
Methyl 2-benzimidazolecarbamate	ChEBI
Methyl benzimidazol-2-ylcarbamate	ChEBI
1H-Benzimidazol-2-ylcarbamate methyl ester	Generator
2-Benzimidazolecarbamate methyl ester	Generator
Methyl 2-benzimidazolecarbamic acid	Generator
Methyl benzimidazol-2-ylcarbamic acid	Generator
1H-Benzimidazol-2-yl-carbamic acid, methyl ester	HMDB
1H-Benzimidazol-2-ylcarbamic acid, methyl ester	HMDB
1H-Benzimidazole-2-carbamic acid, methyl ester	HMDB
2-(Carbomethoxyamino)benzimidazole	HMDB
2-(Methoxycarbamoyl)benzimidazole	HMDB
2-(Methoxycarboxamido)benzimidazole	HMDB
2-Benzimidazolecarbamic acid, methyl ester	HMDB
2-Bezimidazolecarbamic acid methyl ester	HMDB
2-MBC	HMDB
2-Methyl benzimidazolecarbamate	HMDB
2-[(Methoxycarbonyl)amino]benzimidazole	HMDB
a 118 (Pesticide)	HMDB
Agrizim	HMDB
Antibac MF	HMDB
Battal	HMDB
Bavistan	HMDB
Bavistin	HMDB
Bavistin 25Sd	HMDB
Bavistin 3460	HMDB
Bavistin 50Sd	HMDB
Bavistin FL	HMDB
Bavistine	HMDB
BCM	HMDB
BCM (Fungicide)	HMDB
Bengard	HMDB
Benzimidazole carbamate de methyle	HMDB
Benzimidazole-2-carbamic acid, methyl ester	HMDB
Benzimidazolecarbamate methyl ester	HMDB
Benzimidazolecarbamic	HMDB
Bercema-bitosen	HMDB
Bitosen	HMDB
BMC?	HMDB
BMK	HMDB
BMK (Fungicide)	HMDB
Carbamic acid, 1H-benzimidazol-2-yl-, methyl ester	HMDB
Carbamic acid, 1H-benzimidazolyl-, methyl ester	HMDB
Carbamic acid, N-1H-benzimidazol-2-yl-, methyl ester	HMDB
Carben VL	HMDB
Carbendazin	HMDB
Carbendazine	HMDB
Carbendazol	HMDB
Carbendazol, jmaf	HMDB
Carbendazole	HMDB
Carbendazym	HMDB
Carbendazyme	HMDB
Custos	HMDB
Delsene	HMDB
Delsene 10	HMDB
Derosal	HMDB
Derosal 60PM	HMDB
Equitdazin	HMDB
Falicarben	HMDB
Funaben	HMDB
Funaben 3	HMDB
Funaben 50	HMDB
Fungisol	HMDB
Fungoxan	HMDB
Garbenda	HMDB
Ipo y	HMDB
Jkatein	HMDB
Jkstein	HMDB
Karben	HMDB
Karben flo stefes	HMDB
Karben stefes flo	HMDB
Kemdazin	HMDB
Kid pest project (carbendazim) (see also carbendazim)	HMDB
Kolfugo	HMDB
Kolfugo 25 FW	HMDB
Kolfugo 25FW	HMDB
Kolfugo extra	HMDB
Medamine	HMDB
Mekarzole	HMDB
Methoxybenzimidazole-2-carbamic acid	HMDB
Methyl 1H-benzimidazol-2-ylcarbamate	HMDB
Methyl 1H-benzimidazol-2-ylcarbamate (9ci)	HMDB
Methyl 1H-benzimidazol-2-ylcarbamate, 9ci	HMDB
Methyl 1H-benzimidazole-2-carbamate	HMDB
Methyl 1H-benzimidazolylcarbamate	HMDB
Methyl 2-benzimidazil carbamate	HMDB
Methyl 2-benzimidazolylcarbamate	HMDB
Methyl benzimidazolecarbamate	HMDB
Methyl benzimidazolylcarbamate	HMDB
Methyl N-2-benzimidazolecarbamate	HMDB
Methyl-2-benzimidazole carbamate	HMDB
Methyl-N-(2-benzimidazolyl)carbamate	HMDB
Methylbenzimidazole-2-ylcarbamate	HMDB
MYCO	HMDB
Olgin	HMDB
Olgin (fungicide)	HMDB
Pillarstin	HMDB
Preparation g 665	HMDB
Preventol BCM	HMDB
Protek	HMDB
Sarfun	HMDB
SPIN	HMDB
Spin (pesticide)	HMDB
Stein	HMDB
Stempor	HMDB
Subeej	HMDB
Supercarb	HMDB
Thicoper	HMDB
Triticol	HMDB
Zhiweiling	HMDB
Mecarzole mononitrate	HMDB
Mecarzole monophosphate	HMDB
Mecarzole monosulfate	HMDB
Mecarzole monohydrochloride	HMDB
Mecarzole monosodium salt	HMDB
Mecarzole monophosphinate	HMDB
Mecarzole triphosphinate	HMDB
Carbendazim phosphate	MeSH

Chemical Formula

C₉H₉N₃O₂

Average Molecular Weight

191.1867

Monoisotopic Molecular Weight

191.069476547

IUPAC Name

methyl N-(1H-1,3-benzodiazol-2-yl)carbamate

Traditional Name

carbendazim

CAS Registry Number

10605-21-7

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 Key

TWFZGCMQGLPBSX-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

2-benzimidazolylcarbamic acid esters

Direct Parent

2-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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

carbamate ester (CHEBI:3392 )
benzimidazoles (CHEBI:3392 )
benzimidazolylcarbamate fungicide (CHEBI:3392 )
benzimidazole fungicide (CHEBI:3392 )
Carbamate fungicides (C10897 )

Ontology

Physiological effect

Health effect:

Health condition:

Nervous system disorders:

Hydrocephalus

Observation:

Skin irritation

Ingestion

Source:

Environmental:

Wastewater

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Environmental role:

Industrial application:

Household products:

Pesticide:

Fungicide

Pharmaceutical industry:

Pharmaceutical

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	302 - 307°C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.029 mg/mL at 24°C [TOMLIN,C (1994); pH4]	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.46	ALOGPS
logP	1.8	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.7	ChemAxon
pKa (Strongest Basic)	4.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	67.01 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	50.93 m³·mol⁻¹	ChemAxon
Polarizability	19.46 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Carbendazim, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-2900000000-c38742ca2595eba7bf98	Spectrum
Predicted GC-MS	Carbendazim, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-01ox-0900000000-d0dcee8e90dd2a9993f2	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-03dl-0900000000-66f156e60b1311d8b254	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-03di-0900000000-b90e9baa17181b672c3f	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-03di-0900000000-6ab35560f7e1a5a65449	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-03di-0900000000-73665298def00103c4dd	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-03e9-1900000000-c2671f61f53982f0cc4f	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0apl-6900000000-e681bc1cde4f51afdafd	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-066u-9400000000-1bb84be4e51073c98b31	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-014i-9100000000-676d7e392680b811a06c	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0006-0900000000-082f61a661f5a52de8cf	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03di-0900000000-9d9c815da13027c56035	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03di-0900000000-11745a93c352387eea88	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03di-1900000000-d6a2d8c38ca15c4d2b9b	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-06rx-5900000000-05ffdb42cffce5ceb2a5	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-03di-0900000000-051728e55a00c7dde9f3	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-03di-0900000000-44ac13539ddcb90a7a2b	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-03di-0900000000-007ce1c2131b034a4182	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-03di-0900000000-007ce1c2131b034a4182	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-03di-0900000000-8f8ad13c0f401efa32e1	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-8f94ad998218e7c8abef	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01q9-0900000000-d0300c3c3948b07bf1a6	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-1900000000-64023674830421466f70	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4l-2900000000-efc6d5d10e75b8d52207	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1900000000-30793d33e9633e88a744	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001l-4900000000-e86721cd79188af2103f	2017-07-26	View Spectrum

NMR

Not Available

Pathways

Not Available

Protein Targets

Enzymes

Not Available

Transporters

Not Available

Metal Bindings

Not Available

Receptors

Not Available

Transcriptional Factors

Not Available

Concentrations Data

Not Available

External Links

HMDB ID

HMDB0031769

DrugBank ID

DB13009

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB008442

KNApSAcK ID

Not Available

Chemspider ID

23741

KEGG Compound ID

C10897

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Carbendazim

METLIN ID

Not Available

PubChem Compound

25429

PDB ID

Not Available

ChEBI ID

3392

References

General References

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 ]

Showing Compound Card for Carbendazim (CDB006205)

Structure for CDB006205 (Carbendazim)