Dibenz[<i>a</i>,<i>c</i>]anthracene (CHEM016056)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-20 16:12:48 UTC
Update Date2026-04-17 16:03:55 UTC
Accession NumberCHEM016056
Identification
Common NameDibenz[<i>a</i>,<i>c</i>]anthracene
ClassSmall Molecule
Description
Contaminant Sources
  • IARC Carcinogens Group 3
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Benzo[b]triphenyleneKegg
BenzotriphenyleneKegg
1,2,3,4-DibenzanthraceneMeSH
Benzo(b)triphenyleneMeSH
Dibenz(a,c)anthraceneMeSH
Dibenzo(a,c)anthraceneMeSH
Chemical FormulaC22H14
Average Molecular Mass278.354 g/mol
Monoisotopic Mass278.110 g/mol
CAS Registry Number215-58-7
IUPAC Namepentacyclo[12.8.0.0^{2,7}.0^{8,13}.0^{16,21}]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene
Traditional Namepentacyclo[12.8.0.0^{2,7}.0^{8,13}.0^{16,21}]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene
SMILESC1=CC=C2C=C3C4=CC=CC=C4C4=CC=CC=C4C3=CC2=C1
InChI IdentifierInChI=1S/C22H14/c1-2-8-16-14-22-20-12-6-4-10-18(20)17-9-3-5-11-19(17)21(22)13-15(16)7-1/h1-14H
InChI KeyRAASUWZPTOJQAY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triphenylenes. Triphenylenes are compounds containing a triphenylene moiety, which consists of four fused benzene rings forming a 9,10-benzo[l]phenanthrene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenanthrenes and derivatives
Sub ClassTriphenylenes
Direct ParentTriphenylenes
Alternative Parents
Substituents
  • Triphenylene
  • Anthracene
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility5.9e-07 g/LALOGPS
logP6.93ALOGPS
logP5.93ChemAxon
logS-8.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity91.86 m³·mol⁻¹ChemAxon
Polarizability32.7 ųChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-0090000000-e1ce3386049e9597145fSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-a1fad70bc82276bcac28Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0090000000-a5edc66a6ad5477b71b1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-0090000000-5b78c4ace1ea24809066Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-b378317029404ab7883eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090000000-b378317029404ab7883eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0090000000-3acb0c13ce12682559d2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-3ca26a652eff5433f50aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0090000000-3ca26a652eff5433f50aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0090000000-90f642c5a50b3a056759Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-f1f000ca3cb2151d263dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090000000-f1f000ca3cb2151d263dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0090000000-f1f000ca3cb2151d263dSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
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 ID8810
ChEBI IDNot Available
PubChem Compound ID9164
Kegg Compound IDC19388
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available