RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0049371
RefMet name	Benzene
Systematic name	benzene
Synonyms	PubChem Synonyms
Exact mass	78.046950 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C6H6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37835 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
InChIKey	UHOVQNZJYSORNB-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1ccccc1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Other benzenes
Distribution of Benzene in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Benzene
External Links
Pubchem CID	241
ChEBI ID	16716
KEGG ID	C01407
HMDB ID	HMDB0001505
Chemspider ID	236
MetaCyc ID	BENZENE
EPA CompTox	DTXCID20135
Spectral data for Benzene standards
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Benzene

Rxn ID	KEGG Reaction	Enzyme
R03543	Benzene + Oxygen + NADH + H+ <=> cis-1,2-Dihydrobenzene-1,2-diol + NAD+	benzene,NADH:oxygene 1,2-oxidoreductase