Chromone (CED0001599)

Record Information

Version

1.0

Creation Date

2016-05-25 23:35:22 UTC

Update Date

2026-04-04 02:08:17 UTC

Accession Number

CHEM027231

Identification

Common Name

Chromone

Class

Small Molecule

Description

Chromone is an organic compound with the chemical formula C9H6O2 and an average molecular weight of 146.14 g/mol. Chromone belongs to the 1-benzopyrans, a subclass of benzopyrans within the organic compounds. This substance is associated with 22 recorded sources across several categories. Within the realm of electrical and electronic equipment, it is found in conductors or conductive bodies characterised by the conductive materials, electric switches, electrodes, emergency protective devices, fixed capacitors and their manufacture, as well as three additional sources. In the category of household cleaning and consumer products, chromone is released from ash trays, cigar cigarettes, other smoking requisites, perfumes within detergents and soaps, soap detergents, and two other items. Its presence is also noted in food, food processing and cookware, specifically regarding food preservation, the preparation of vinegar, the processing of meats, the processing of fish, and fermentation processes for beer. Additionally, it is released from household items such as watch chains and rosaries.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,4-Benzopyrone	ChEBI
1-Benzopyran-4-one	ChEBI
4-Chromone	ChEBI
4-oxo-4H-1-Benzopyran	ChEBI
Benzo-gamma-pyrone	ChEBI
Benzo-g-pyrone	Generator
Benzo-γ-pyrone	Generator
4H-benzo(b)Pyran-4-one	HMDB
4H-Chromen-4-one	HMDB
Benz-g-pyrone	HMDB
Benzopyrone	HMDB

Chemical Formula

C₉H₆O₂

Average Molecular Mass

146.143 g/mol

Monoisotopic Mass

146.037 g/mol

CAS Registry Number

491-38-3

IUPAC Name

4H-chromen-4-one

Traditional Name

4H-1-benzopyran-4-one

SMILES

O=C1C=COC2=CC=CC=C12

InChI Identifier

InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H

InChI Key

OTAFHZMPRISVEM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromones

Alternative Parents

Substituents

Chromone
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

enone (CHEBI:72013 )
chromones (CHEBI:72013 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	1.78 g/L	ALOGPS
logP	1.65	ALOGPS
logP	1.67	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	15.5	ChemAxon
pKa (Strongest Basic)	-5.3	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	0	ChemAxon
Refractivity	41.29 m³·mol⁻¹	ChemAxon
Polarizability	14.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-00kb-2900000000-b904f1f87b1400835335	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-5c00fbb2120f421d0299	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-6320dfe13f8240ae4951	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fkd-9600000000-6532ff0c44e91093a00e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-f7061e9a45a396aee361	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-0485ef6d5974716954d9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gb9-9500000000-d972a59a60686d651f36	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-1d0db45cb6de82902a08	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-974ed475816b8c2f970d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-4900000000-097d1a45f6c841b42aa6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-0ee6e9287680acdb4e46	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-c6a2ba21107210eddc4e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-016r-9300000000-61360032771ed7d30950	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
1015.0	Log mg/kg	[570:1800]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
525	Line Transmission Systems	Electrical & Electronic Equipment	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
544	Fermentation Processes For Beer	Food, food processing & cookware	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
548	Preparation Of Vinegar	Food, food processing & cookware	Not Available
551	Processing Fish	Food, food processing & cookware	Not Available
552	Processing Meats	Food, food processing & cookware	Not Available
554	Ash Trays	Household cleaning & consumer products	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
560	Other Smoking Requisites	Household cleaning & consumer products	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
567	Tobacco Product Cases	Household cleaning & consumer products	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
575	Rosaries	Household items	Not Available
577	Watch Chains	Household items	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
604	Pest Attractants	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
630	Toys	Recreation & sports surfaces	Not Available
631	Anthraquinone Dyes	Textiles, leather & furnishings	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
633	Azo Dyes	Textiles, leather & furnishings	Not Available
662	Yarns Or Threads	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Poly [ADP-ribose] polymerase tankyrase-1	O95271	Humans	Predicted (SEA)	15.4141
Click to view 3D structure	Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	Humans	Predicted (SEA)	17.4382
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	104.24
Click to view 3D structure	Poly [ADP-ribose] polymerase 1	P09874	Humans	Predicted (SEA)	36.5891
Click to view 3D structure	DNA-dependent protein kinase catalytic subunit	P78527	Humans	Predicted (SEA)	57.0635
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	70.6871
Click to view 3D structure	NAD(P)H dehydrogenase [quinone] 1	P05982	Rattus norvegicus	Predicted (SEA)	2.10193
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	140.362
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	180.61
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	126.116
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	153.986
Click to view 3D structure	Adenosine receptor A1	P25099	Rattus norvegicus	Predicted (SEA)	94.9761
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	190.497
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	44.2184
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	56.4407
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	406.529
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	67.3396
Click to view 3D structure	Potassium voltage-gated channel subfamily A member 7	Q96RP8	Humans	Predicted (SEA)	5.29375
Click to view 3D structure	Adenosine receptor A2a	P30543	Rattus norvegicus	Predicted (SEA)	128.529
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	723.064
Click to view 3D structure	Potassium voltage-gated channel subfamily A member 5	P22460	Humans	Predicted (SEA)	9.73115
Click to view 3D structure	NAD(P)H dehydrogenase [quinone] 1	P15559	Humans	Predicted (SEA)	1.32344
Click to view 3D structure	Testis-specific serine/threonine-protein kinase 4	Q6SA08	Humans	Predicted (SEA)	11.6774
Click to view 3D structure	Cytochrome P450 1A1	P04798	Humans	Predicted (SEA)	68.7409
Click to view 3D structure	Mitogen-activated protein kinase 1	P28482	Humans	Predicted (SEA)	1122.82