Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37835
Common Name:	Benzene
Systematic Name:	benzene
RefMet Name:	Benzene
Synonyms:	[PubChem Synonyms]
Exact Mass:	78.0469 (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:	C6H6
InChIKey:	UHOVQNZJYSORNB-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzene and substituted derivatives [C0002279]
ClassyFire direct parent:	Aromatic homomonocyclic compounds
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccccc1
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:	241
CHEBI ID:	16716
HMDB ID:	HMDB0001505
KEGG ID:	C01407
Chemspider ID:	236
METLIN ID:	6285
MetaCyc ID:	BENZENE
NP-MRD ID(NMR):	NP0001207
EPA CompTox DB:	DTXCID20135
Plant Metabolite Hub(Pmhub):	MS000017237

Calculated physicochemical properties (?):

Heavy Atoms:	6
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	0
van der Waals Molecular volume:	81.18 Å3 molecule-1
Toplogical Polar Sufrace Area:	0.00 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	0
logP:	1.69
Molar Refractivity:	26.44
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

Human Pathway links:

REACTOME pathways containing this metabolite

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