Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52430
Common Name:	2,4,6-trinitrotoluene
Systematic Name:	2-methyl-1,3,5-trinitrobenzene
RefMet Name:	2,4,6-Trinitrotoluene
Synonyms:	Trinitrotoluen; Trinitrotoluol; Tritol; Trotyl; s-Trinitrotoluol; s-trinitrotoluene; sym-Trinitrotoluol [PubChem Synonyms]
Exact Mass:	227.0178 (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:	C7H5N3O6
InChIKey:	SPSSULHKWOKEEL-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Nitrobenzenes [C0000036]
ClassyFire direct parent:	Nitrobenzenes [C0000036]
Massbank MS spectra:	View MS spectra
SMILES:	Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8376
CHEBI ID:	46053
HMDB ID:	HMDB0245483
MetaCyc ID:	CPD-9138
Plant Metabolite Hub(Pmhub):	MS000010712

Calculated physicochemical properties (?):

Heavy Atoms:	16
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	3
van der Waals Molecular volume:	176.30 Å3 molecule-1
Toplogical Polar Sufrace Area:	129.42 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	9
logP:	1.72
Molar Refractivity:	51.14
Fraction sp3 Carbons:	0.14
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