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Record Information
Version4.0
StatusDetected and Quantified
Creation Date2013-03-07 21:30:43 UTC
Update Date2018-05-20 00:16:13 UTC
HMDB IDHMDB0059810
Secondary Accession Numbers
  • HMDB59810
Metabolite Identification
Common Namem-Xylene
Descriptionm-Xylene, also known as 1,3-xylene or m-xylol, belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions. m-Xylene exists as a liquid and is considered to be practically insoluble (in water) and relatively neutral. m-Xylene has been detected in multiple biofluids, such as feces and blood. Within the cell, m-xylene is primarily located in the membrane (predicted from logP). m-Xylene exists in all eukaryotes, ranging from yeast to humans. m-Xylene is also a parent compound for other transformation products, including but not limited to, 2,4,6-trinitroxylene, musk xylene, and 3,5-xylenol. m-Xylene is a plastic tasting compound that can be found in black walnut, parsley, and safflower. This makes m-xylene a potential biomarker for the consumption of these food products. m-Xylene is a potentially toxic compound.
Structure
Thumb
Synonyms
ValueSource
1,3-DimethylbenzeneChEBI
1,3-DimethylbenzolChEBI
1,3-XyleneChEBI
3-XyleneChEBI
m-DimethylbenzeneChEBI
m-MethyltolueneChEBI
m-XylolChEBI
Meta-xyleneChEBI
Chemical FormulaC8H10
Average Molecular Weight106.165
Monoisotopic Molecular Weight106.07825032
IUPAC Name1,3-xylene
Traditional NameM-xylene
CAS Registry NumberNot Available
SMILES
CC1=CC(C)=CC=C1
InChI Identifier
InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
InChI KeyIVSZLXZYQVIEFR-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassXylenes
Direct Parentm-Xylenes
Alternative Parents
Substituents
  • M-xylene
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Source:

Route of exposure:

Biological location:

Role

Environmental role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.2 g/LALOGPS
logP3.15ALOGPS
logP3ChemAxon
logS-2.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity36.14 m³·mol⁻¹ChemAxon
Polarizability13.09 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9400000000-2f01cb2d1d9a3cb2c00aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9400000000-df0f65246037f2bfb507View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0a4i-0900000000-2370bbe07a9d5e20584fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9400000000-2f01cb2d1d9a3cb2c00aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9400000000-df0f65246037f2bfb507View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0a4i-0900000000-2370bbe07a9d5e20584fView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-5900000000-8bb4470d1d34c4bdbba9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-1408ea7794c1dd42097eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-a18170561f3e5d8b9f5bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9500000000-7f307619895b31097120View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-51ad3e28bd0c6572b441View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-51ad3e28bd0c6572b441View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4900000000-1f1973b947c3c42a28b6View in MoNA
MSMass Spectrum (Electron Ionization)splash10-052f-9300000000-1d9e623f1ed39f29c5b6View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.00129 (0.00120-0.00138) uMAdult (>18 years old)Not SpecifiedNormal
    • National Health a...
details
BloodDetected and Quantified0.00111 (0.000989-0.00122) uMChildren (1-13 years old)Not SpecifiedNormal
    • National Health a...
details
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Campylobacter jejuni infection
details
FecesDetected but not Quantified Adult (>18 years old)Both
Ulcerative Colitis
details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB005816
KNApSAcK IDC00035778
Chemspider ID7641
KEGG Compound IDC07208
BioCyc IDMETA-XYLENE
BiGG IDNot Available
Wikipedia LinkM-xylene
METLIN IDNot Available
PubChem Compound7929
PDB IDNot Available
ChEBI ID28488
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Wang DL, Chen CL, Zhao C, Gao J, Kong DY, You H, Brugger J: [The solution of nonlinear function of ion mobility based on FAIMS spectrum peak position]. Guang Pu Xue Yu Guang Pu Fen Xi. 2012 Aug;32(8):2050-5. [PubMed:23156750 ]