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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:52:31 UTC
Update Date2017-12-07 04:30:08 UTC
HMDB IDHMDB0042002
Secondary Accession Numbers
  • HMDB42002
Metabolite Identification
Common NamePyrene
DescriptionPyrene is a polycyclic aromatic hydrocarbon (PAH) consisting of four fused benzene rings, resulting in a flat aromatic system. The chemical formula is C16H10. This colourless solid is the smallest peri-fused PAH (one where the rings are fused through more than one face). Pyrene forms during incomplete combustion of organic compounds.
Structure
Thumb
Synonyms
ValueSource
benzo[Def]phenanthreneChEBI
beta-PyreneChEBI
PyrenChEBI
b-PyreneGenerator
β-pyreneGenerator
BenzpyreneHMDB
Coal tar pitch volatiles:pyreneHMDB
Pyrene (acd/name 4.0)HMDB
{Benzo[def]phenanthrene}HMDB
Chemical FormulaC16H10
Average Molecular Weight202.2506
Monoisotopic Molecular Weight202.07825032
IUPAC Namepyrene
Traditional Namepyrene
CAS Registry Number129-00-0
SMILES
C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1
InChI Identifier
InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H
InChI KeyBBEAQIROQSPTKN-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as pyrenes. These are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPyrenes
Sub ClassNot Available
Direct ParentPyrenes
Alternative Parents
Substituents
  • Pyrene
  • Phenanthrene
  • Naphthalene
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Disposition

Source:

Route of exposure:

Biological location:

Role

Environmental role:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point151.2 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.00014 mg/mL at 25 °CNot Available
LogP4.88Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.3e-05 g/LALOGPS
logP5.19ALOGPS
logP4.28ChemAxon
logS-6.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity66.72 m³·mol⁻¹ChemAxon
Polarizability22.86 ųChemAxon
Number of Rings4ChemAxon
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)splash10-0udi-3490000000-a0f4fc47f1f625d9dda5View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-0390000000-aed9be9c54a99a10a772View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-0190000000-ab79745741c952b34e15View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-1290000000-1f9a049804cf2fb46ba3View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0udi-0090000000-838134ca9d5c1b6a304aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-3490000000-a0f4fc47f1f625d9dda5View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-0390000000-aed9be9c54a99a10a772View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-0190000000-ab79745741c952b34e15View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-1290000000-1f9a049804cf2fb46ba3View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0udi-0090000000-838134ca9d5c1b6a304aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-0090000000-023bdea6eb26657bf7c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-8a4ffb969c6480f4a0f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0090000000-8a4ffb969c6480f4a0f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0190000000-cf9d9c3c331871287883View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-e5a45f3b87aa2e8b2404View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-e5a45f3b87aa2e8b2404View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0090000000-650c1cb3eed690571b3aView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0udi-0190000000-3f6dbb289af8f6c988fbView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID29153
KEGG Compound IDC14335
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPyrene
METLIN IDNot Available
PubChem Compound31423
PDB IDNot Available
ChEBI ID39106
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available