Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52113
Common Name:	4-nitrotoluene
Systematic Name:	1-methyl-4-nitrobenzene
Synonyms:	[PubChem Synonyms]
Exact Mass:	137.0477 (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:	C7H7NO2
InChIKey:	ZPTVNYMJQHSSEA-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Nitrobenzenes
ClassyFire direct parent:	Nitrobenzenes
Massbank MS spectra:	View MS spectra
SMILES:	Cc1ccc(cc1)[N+](=O)[O-]
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7473
CHEBI ID:	35227
HMDB ID:	HMDB0246551
MetaCyc ID:	CPD-701
EPA CompTox DB:	DTXCID203792
Plant Metabolite Hub(Pmhub):	MS000023700

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.