ContaminantDB: 5,6-Benzoflavone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 04:14:02 UTC

Update Date

2016-11-09 01:15:34 UTC

Accession Number

CHEM017307

Identification

Common Name

5,6-Benzoflavone

Class

Small Molecule

Description

An extended flavonoid resulting from the formal fusion of a benzene ring with the f side of flavone.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Phenyl-1H-naphtho(2,1-b)pyran-1-one	ChEBI
5,6-Benzoflavone	ChEBI
Benzo[F]flavone	ChEBI
beta-NF	ChEBI
b-NF	Generator
Β-NF	Generator
b-Naphthoflavone	Generator
Β-naphthoflavone	Generator
beta Naphthoflavone	MeSH
5,6 Benzoflavone	MeSH

Chemical Formula

C₁₉H₁₂O₂

Average Molecular Mass

272.297 g/mol

Monoisotopic Mass

272.084 g/mol

CAS Registry Number

6051-87-2

IUPAC Name

3-phenyl-1H-benzo[f]chromen-1-one

Traditional Name

β-NF

SMILES

O=C1C=C(OC2=C1C1=CC=CC=C1C=C2)C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H12O2/c20-16-12-18(14-7-2-1-3-8-14)21-17-11-10-13-6-4-5-9-15(13)19(16)17/h1-12H

InChI Key

OUGIDAPQYNCXRA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavones

Alternative Parents

Substituents

Flavone
Naphthopyran
Chromone
Benzopyran
Naphthalene
1-benzopyran
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic heterotricyclic compound (CHEBI:77013 )
extended flavonoid (CHEBI:77013 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.001 g/L	ALOGPS
logP	4.72	ALOGPS
logP	3.96	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	15.42	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	83.42 m³·mol⁻¹	ChemAxon
Polarizability	29.9 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-3790000000-c4fd2800aec22c1db180	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fkc-0790000000-6973081d9045c7da2cb3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 19V, positive	splash10-00di-0090000000-477b182a3d98acf7c8de	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT 19V, positive	splash10-00di-0290000000-1f9bc8406f696b71df06	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-00di-0190000000-863bf53ef62dd32e063d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-00di-0970000000-e5a269713a88ebf44b9a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00di-0090000000-e25cd9fc2b116584b9e6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-00di-0090000000-3de2c4fa53a326a7e3b1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0gdi-0910000000-5dbe6ecdef26345d0ea6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-016r-0910000000-30f4cc55a4b512a2aef8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0gdi-0910000000-cd088658b2f6c7befc12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-010a3b305c25e462a79b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0090000000-de9a5e205bd25fffc710	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fkc-2920000000-bde412f668d00610a16a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-5ef2149861a8dc3f9c1d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-c5419f0cc24661074af8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0v6u-0920000000-1fdf409f56dc2a3ca1f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-c145c134e7a1d3427f27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0090000000-c145c134e7a1d3427f27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006t-0390000000-f2d5baa5be6c114a05f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-61c6e7d71c517d8f7271	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-61c6e7d71c517d8f7271	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00r6-0490000000-9890ca1e6f57c8471cc8	Spectrum