ContaminantDB: Chalcone

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

Record Information

Version

1.0

Creation Date

2016-05-26 05:48:42 UTC

Update Date

2016-11-09 01:21:19 UTC

Accession Number

CHEM035489

Identification

Common Name

Chalcone

Class

Small Molecule

Description

The trans-isomer of chalcone.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E)-1,3-Diphenyl-2-propen-1-one	ChEBI
(e)-1,3-Diphenyl-2-propen-1-one	ChEBI
(e)-Benzylideneacetophenone	ChEBI
(e)-Chalcone	ChEBI
1,3-Diphenyl-2-propen-1-one	ChEBI
Benzylideneacetophenone	ChEBI
Phenyl (e)--2-phenylethenyl ketone	ChEBI
Phenyl trans-styryl ketone	ChEBI
trans-Benzalacetophenone	ChEBI
trans-Benzylideneacetophenone	ChEBI
1, 3-Diphenyl-1-propen-3-one	HMDB
1,3-Diphenyl-2-propenone	HMDB
1,3-Diphenylpropenone	HMDB
1-Benzoyl-1-phenylethene	HMDB
1-Benzoyl-2-phenylethene	HMDB
1-Benzoyl-2-phenylethylene	HMDB
1-Phenyl-2-benzoylethylene	HMDB
2-Benzalacetophenone	HMDB
2-Benzylideneacetophenone	HMDB
3-Phenyl-acrylophenone	HMDB
3-Phenylacrylophenone	HMDB
a-Benzylideneacetophenone	HMDB
alpha-Benzylideneacetophenone	HMDB
b-Benzoylstyrene	HMDB
b-Phenylacrylophenone	HMDB
Benzalacetophenone	HMDB, MeSH
Benzylidenecetophenone	HMDB
beta-Benzoylstyrene	HMDB
beta-Phenylacrylophenone	HMDB
Chalcone (acd/name 4.0)	HMDB
Chalkone	HMDB, MeSH
Cinnamophenone	HMDB
Phenyl 2-phenylvinyl ketone	HMDB
Phenyl styryl ketone	HMDB
Styryl phenyl ketone	HMDB
1,3 Diphenyl 2 propen 1 one	MeSH, HMDB
Chalcone	MeSH

Chemical Formula

C₁₅H₁₂O

Average Molecular Mass

208.255 g/mol

Monoisotopic Mass

208.089 g/mol

CAS Registry Number

94-41-7

IUPAC Name

(2E)-1,3-diphenylprop-2-en-1-one

Traditional Name

trans-chalcone

SMILES

O=C(\C=C\C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+

InChI Key

DQFBYFPFKXHELB-VAWYXSNFSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

Retrochalcones

Alternative Parents

Substituents

Retrochalcone
Aryl ketone
Styrene
Benzoyl
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

chalcone (CHEBI:48965 )

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	0.0062 g/L	ALOGPS
logP	3.63	ALOGPS
logP	3.89	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	16.91	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	66.88 m³·mol⁻¹	ChemAxon
Polarizability	23.72 Å³	ChemAxon
Number of Rings	2	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 - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (1 MEOX)	splash10-0kdi-8970000000-e9d06e2f2c7c54d30af4	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (1 MEOX)	splash10-056r-8970000000-b92152ec5263740742f5	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-056r-7970000000-a1b8a54f7d67050943ee	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-5890000000-645c9135637f00e29e82	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-3590000000-6ea95e5868f03e7f35a2	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0kdi-8970000000-e9d06e2f2c7c54d30af4	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-056r-8970000000-b92152ec5263740742f5	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-056r-7970000000-a1b8a54f7d67050943ee	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1920000000-2b429c8f539b9f5b1440	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0a4i-0190000000-47d4fc561712a9ed0701	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0udi-0900000000-08d7ed15330077a018ab	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-004i-9200000000-355ff6a756011feca044	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (JEOL JMS-D-3000) , Positive	splash10-0a4i-5890000000-0318c8da1ae89104b79d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positive	splash10-0a4i-3590000000-89feb8e1d3fb37ac3c54	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	splash10-0kai-1920000000-d52b48e8f3d60aa65927	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0uka-3930000000-ffa76ca3cbb07e0bf832	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0kai-1920000000-d52b48e8f3d60aa65927	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0udi-3900000000-5fb804540f4b41916f0f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0udi-1900000000-671c9baa28b3d75213f2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0a59-0970000000-c3af16631498daa4e744	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0190000000-a403ba02ae79994b5e46	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0a59-0970000000-8f46ddaaa1f5e7c63dbf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0a4i-0190000000-3a33b42ab0e322dadfcd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0udi-1900000000-085214f488f9862c99fd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0a59-0970000000-02a4860e78115302e927	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0ufr-4910000000-93ddc77e35b5c8408eb2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0udi-2910000000-d6f4902ce9b3d6fd2fe8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0udi-1900000000-6e52bb319087e6f38b5b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0290000000-6a240c4dc86549c5b6b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0940000000-0158cdbb6c513255d642	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-4900000000-b035f10818fdd63572bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0190000000-f2dbf3782664618f2b30	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0390000000-0f0f84985a536e6e3649	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zi0-2910000000-7c5af61c772ec555bbf9	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum