Dibenzo(a,e)pyrene (CHEM003180)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2014-08-29 05:54:03 UTC
Update Date2026-04-17 15:57:10 UTC
Accession NumberCHEM003180
Identification
Common NameDibenzo(a,e)pyrene
ClassSmall Molecule
DescriptionDibenzo(a,e)pyrene is one of Polycyclic Aromatic Hydrocarbons(PAH). PAH casuse carcinogenicity in animals with sufficient evidence. It is possibly carcinogenic to humans. The primary routes of potential human exposure to PAHs are inhalation of polluted air, wood smoke, and tobacco smoke, as well as ingestion of contaminated water, foodstuffs, and foods normally containing ug quantities of PAHs.
Contaminant Sources
  • Clean Air Act Chemicals
  • IARC Carcinogens Group 3
  • My Exposome Chemicals
  • T3DB toxins
Contaminant Type
  • Cigarette Toxin
  • Food Toxin
  • Natural Compound
  • Organic Compound
  • Polycyclic Aromatic Hydrocarbon
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Naphtho[1,2,3,4-def]chryseneKegg
1,2,4,5-DibenzopyreneMeSH
DB(a,e)PMeSH
dibenzo(a,e)PyreneMeSH
naphtho(1,2,3,4-Def)chryseneMeSH
Chemical FormulaC24H14
Average Molecular Mass302.368 g/mol
Monoisotopic Mass302.110 g/mol
CAS Registry Number192-65-4
IUPAC Namehexacyclo[10.10.2.0²,⁷.0⁸,²⁴.0¹⁵,²³.0¹⁶,²¹]tetracosa-1(22),2,4,6,8,10,12(24),13,15(23),16,18,20-dodecaene
Traditional Namehexacyclo[10.10.2.0²,⁷.0⁸,²⁴.0¹⁵,²³.0¹⁶,²¹]tetracosa-1(22),2,4,6,8,10,12(24),13,15(23),16,18,20-dodecaene
SMILESC1=CC=C2C(=C1)C=C1C3=CC=CC=C3C3=CC=CC4=C3C1=C2C=C4
InChI IdentifierInChI=1S/C24H14/c1-2-8-17-16(6-1)14-22-19-10-4-3-9-18(19)20-11-5-7-15-12-13-21(17)24(22)23(15)20/h1-14H
InChI KeyKGHMWBNEMFNJFZ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPyrenes
Sub ClassBenzopyrenes
Direct ParentBenzopyrenes
Alternative Parents
Substituents
  • Benzo-e-pyrene
  • Benzo-a-pyrene
  • Triphenylene
  • Chrysene
  • Phenanthrene
  • Anthracene
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
  • Microsome
Biofluid LocationsNot Available
Tissue LocationsNot Available
Pathways
NameSMPDB LinkKEGG Link
ApoptosisNot Availablemap04210
Degradation Of Aromatic CompoundsNot AvailableNot Available
Cell cycleNot Availablemap04110
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.6e-07 g/LALOGPS
logP7.45ALOGPS
logP6.26ChemAxon
logS-8.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity99.62 m³·mol⁻¹ChemAxon
Polarizability35.22 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0009000000-4413299e1e2232c9ab80Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0009000000-dafa638e2667a9e18517Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-0093000000-7b69109eaa48930531adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-e12220354769bce9257fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0009000000-e12220354769bce9257fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0069000000-f2218fab43b3c94b19aaSpectrum
MSMass Spectrum (Electron Ionization)splash10-0udi-0609000000-337303297da49d2150f5Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)3, not classifiable as to its carcinogenicity to humans. (2)
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID9126
Kegg Compound IDC19393
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available