Showing Compound Anthracene (FDB006967)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:23 UTC

Update date

2019-11-26 03:01:23 UTC

Primary ID

FDB006967

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Anthracene

Description

Anthracene, 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 Number

120-12-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Anthrazen	ChEBI
Anthracene, sodium salt, ion (1-)	HMDB
(2h10)anthracene	biospider
ACEN	biospider
Acene	biospider
Acenes	biospider
Anthracen	biospider
Anthracen(german)	biospider
Anthracene oil	biospider
Anthracene oil (coal tar fraction)	biospider
ANTHRACENE- D10	biospider
Anthracene, pure	biospider
Anthracene, scintillator	biospider
anthracene, sodium salt, ion (1-)	biospider
Anthracin	biospider
AZEN	biospider
Bis-alkylamino anthracene	biospider
Coal tar pitch volatiles: anthracene	biospider
Coal tar pitch volatiles:anthracene	biospider
Green oil	biospider
P-naphthalene	biospider
Paranaphthalene	biospider
Polyacenes	biospider
Sterilite hop defoliant	biospider
Tetra Olive N2G	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.00048 g/L	ALOGPS
logP	4.56	ALOGPS
logP	3.95	ChemAxon
logS	-5.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	58.96 m³·mol⁻¹	ChemAxon
Polarizability	20.61 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C14H10

IUPAC name

anthracene

InChI Identifier

InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H

InChI Key

MWPLVEDNUUSJAV-UHFFFAOYSA-N

Isomeric SMILES

C1=CC2=CC3=CC=CC=C3C=C2C=C1

Average Molecular Weight

178.2292

Monoisotopic Molecular Weight

178.07825032

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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
Aromatic hydrocarbon
Polycyclic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

anthracenes (CHEBI:35298 )
acene (CHEBI:35298 )
ortho-fused tricyclic hydrocarbon (CHEBI:35298 )

Ontology

No ontology term

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	215.0 oC
Boiling Point	Not Available
Experimental Water Solubility	4.34e-05 mg/mL at 24 oC	MAY,WE et al. (1983)
Experimental logP	4.45	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-004i-2900000000-675a19db0c1732536f9c	Spectrum
Predicted GC-MS	Anthracene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-0900000000-d3d9e217ff8f2666316b	Spectrum
Predicted GC-MS	Anthracene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-57a407595d8d4d4f8360	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0900000000-57a407595d8d4d4f8360	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-1900000000-7b27938dfa3a7a68eaf4	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-1441cd503a5c1f7bffa7	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-1441cd503a5c1f7bffa7	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0900000000-d151e8f9f566ca0e402f	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-2afa14fa908f69024c44	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0900000000-2afa14fa908f69024c44	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0900000000-86e8a779c98b6b6a02ab	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-a5c7c61e51665431ac9b	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-a5c7c61e51665431ac9b	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0900000000-a5c7c61e51665431ac9b	Spectrum

NMR

Type	Description		View
1D NMR	1H NMR Spectrum		Spectrum
1D NMR	13C NMR Spectrum		Spectrum

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

C14315

Pubchem Compound ID

8418

Pubchem Substance ID

Not Available

ChEBI ID

35298

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

ANTHRACENE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Showing Compound Anthracene (FDB006967)

Structure for FDB006967 (Anthracene)