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Showing Compound Anthracene (FDB006967)

Record Information
Version1.0
Creation date2010-04-08 22:07:23 UTC
Update date2019-11-26 03:01:23 UTC
Primary IDFDB006967
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAnthracene
DescriptionAnthracene, also known as anthrazen or anthracene, sodium salt, ion (1-), is a member of the class of compounds known as anthracenes. Anthracenes are organic compounds containing a system of three linearly fused benzene rings. Anthracene can be found in sorrel, which makes anthracene a potential biomarker for the consumption of this food product. Anthracene is formally rated as an unfounded non-carcinogenic (IARC 3) potentially toxic compound. Anthracene is a solid polycyclic aromatic hydrocarbon (PAH) of formula C14H10, consisting of three fused benzene rings. It is a component of coal tar. Anthracene is used in the production of the red dye alizarin and other dyes. Anthracene is colorless but exhibits a blue (400-500 nm peak) fluorescence under ultraviolet radiation . PAHs are carcinogens and have been associated with the increased risk of skin, respiratory tract, bladder, stomach, and kidney cancers. They may also cause reproductive effects and depress the immune system (L10) (T3DB).
CAS Number120-12-7
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
AnthrazenChEBI
Anthracene, sodium salt, ion (1-)MeSH
(2h10)anthracenebiospider
ACENbiospider
Acenebiospider
Acenesbiospider
Anthracenbiospider
Anthracen(german)biospider
Anthracene oilbiospider
Anthracene oil (coal tar fraction)biospider
ANTHRACENE- D10biospider
Anthracene, purebiospider
Anthracene, scintillatorbiospider
anthracene, sodium salt, ion (1-)biospider
Anthracinbiospider
AZENbiospider
Bis-alkylamino anthracenebiospider
Coal tar pitch volatiles: anthracenebiospider
Coal tar pitch volatiles:anthracenebiospider
Green oilbiospider
P-naphthalenebiospider
Paranaphthalenebiospider
Polyacenesbiospider
Sterilite hop defoliantbiospider
Tetra Olive N2Gbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.00048 g/LALOGPS
logP4.56ALOGPS
logP3.95ChemAxon
logS-5.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity58.96 m³·mol⁻¹ChemAxon
Polarizability20.61 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H10
IUPAC nameanthracene
InChI IdentifierInChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H
InChI KeyMWPLVEDNUUSJAV-UHFFFAOYSA-N
Isomeric SMILESC1=CC2=CC3=CC=CC=C3C=C2C=C1
Average Molecular Weight178.2292
Monoisotopic Molecular Weight178.07825032
Classification
Description Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassNot Available
Direct ParentAnthracenes
Alternative Parents
Substituents
  • Anthracene
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point215.0 oC
Boiling PointNot Available
Experimental Water Solubility4.34e-05 mg/mL at 24 oCMAY,WE et al. (1983)
Experimental logP4.45HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-004i-2900000000-675a19db0c1732536f9cSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-57a407595d8d4d4f8360Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-57a407595d8d4d4f8360Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-1900000000-7b27938dfa3a7a68eaf4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-1441cd503a5c1f7bffa7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-1441cd503a5c1f7bffa7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0900000000-d151e8f9f566ca0e402fSpectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC14315
Pubchem Compound ID8418
Pubchem Substance IDNot Available
ChEBI ID35298
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDANTHRACENE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).