Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53038
Common Name:	Carbaryl
Systematic Name:	naphthalen-1-yl methylcarbamate
RefMet Name:	Carbaryl
Synonyms:	1-Naphthalenol, methylcarbamate; 1-Naphthalenyl methylcarbamate; 1-Naphthyl N-methylcarbamate; Carbaril; Carbaryl; N-Methyl-1-naphthyl carbamate; N-Methyl-alpha-naphthylurethan; Sevin; alpha-Naphthyl N-methylcarbamate [PubChem Synonyms]
Exact Mass:	201.0790 (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:	C12H11NO2
InChIKey:	CVXBEEMKQHEXEN-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Naphthalenes
ClassyFire subclass:	Naphthalenes
ClassyFire direct parent:	Aromatic homopolycyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	CNC(=O)Oc1cccc2ccccc12
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6129
CHEBI ID:	3390
HMDB ID:	HMDB0249612
KEGG ID:	C07491
EPA CompTox DB:	DTXCID10247
Plant Metabolite Hub(Pmhub):	MS000002529

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.