Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45088
Common Name:	Carbendazim
Systematic Name:	methyl N-(1H-1,3-benzodiazol-2-yl)carbamate
RefMet Name:	Carbendazim
Synonyms:	[PubChem Synonyms]
Exact Mass:	191.0695 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C9H9N3O2
InChIKey:	TWFZGCMQGLPBSX-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Benzimidazoles
ClassyFire subclass:	2-benzimidazolylcarbamic acid esters
ClassyFire direct parent:	2-benzimidazolylcarbamic acid esters
Massbank MS spectra:	View MS spectra
SMILES:	COC(=O)Nc1[nH]c2ccccc2n1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	25429
CHEBI ID:	3392
HMDB ID:	HMDB0031769
KEGG ID:	C10897
Chemspider ID:	23741
EPA CompTox DB:	DTXCID004729
Plant Metabolite Hub(Pmhub):	MS000002243

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	3
van der Waals Molecular volume:	155.12 Å3 molecule-1
Toplogical Polar Sufrace Area:	67.01 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	1.58
Molar Refractivity:	52.05
Fraction sp3 Carbons:	0.11
sp3 Carbons:	1

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.