6-bromo-4-phenylchroman-2-one (CED0185618)

Record Information

Version

1.0

Creation Date

2016-06-03 12:29:38 UTC

Update Date

2026-03-27 00:00:36 UTC

SynCED ID

CED0185618

Secondary Accession Numbers

CHEM044704

Identification

Common Name

6-bromo-4-phenylchroman-2-one

Class

Small Molecule

Description

6-bromo-4-phenylchroman-2-one is an organic compound with the formula C15H11BrO2 and an average molecular weight of 303.15 g/mol. 6-bromo-4-phenylchroman-2-one belongs to the neoflavans, a subclass of neoflavonoids within the organic compounds. It is further classified within the superclass of phenylpropanoids and polyketides. This compound has been found in or released from drinking water and water supply, specifically drinking water. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₁₁BrO₂

Average Molecular Mass

303.155 g/mol

Monoisotopic Mass

301.994 g/mol

CAS Registry Number

156755-23-6

IUPAC Name

6-bromo-4-phenyl-3,4-dihydro-2H-1-benzopyran-2-one

Traditional Name

6-bromo-4-phenyl-3,4-dihydro-1-benzopyran-2-one

SMILES

BrC1=CC2=C(OC(=O)CC2C2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C15H11BrO2/c16-11-6-7-14-13(8-11)12(9-15(17)18-14)10-4-2-1-3-5-10/h1-8,12H,9H2

InChI Key

KFKFQGCDFMGUCH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as neoflavans. These are neoflavonoids with a structure based on a 3,4-dihydro-4-aryl-2H-1-benzopyran skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Neoflavonoids

Sub Class

Neoflavans

Direct Parent

Neoflavans

Alternative Parents

Substituents

Neoflavan
3,4-dihydrocoumarin
Chromane
Benzopyran
1-benzopyran
Benzenoid
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organobromide
Organooxygen compound
Organic oxide
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.0021 g/L	ALOGPS
logP	4.46	ALOGPS
logP	4.08	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	72.72 m³·mol⁻¹	ChemAxon
Polarizability	27.07 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0019000000-f2e89b7202a60bb2565a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056r-0191000000-51a5569cf6df737e9b97	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-3920000000-86094f4f89a7f9e42b4d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0029000000-fbba9e5df15f5e322d1b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0zfr-0089000000-151a6877ffce6d5820b1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9460000000-3cd5f1a7a5f099347771	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
655.0 Log mg/kg [370:1200]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available

Pathways

0 pathwaysPathway Source: PathBank

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	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.309 Applicability Domain 0.357 Statistical Significance 0.0546 Supporting Reference Compounds 823 E-value 425.29
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.309 Applicability Domain 0.357 Statistical Significance 0.0671 Supporting Reference Compounds 955 E-value 522.368
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.357 Statistical Significance 0.1411 Supporting Reference Compounds 1103 E-value 1098.76
Click to view 3D structure	Norepinephrine transporter	Q9WTR4	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.357 Statistical Significance 0.0175 Supporting Reference Compounds 112 E-value 136.47
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.281 Low confidence Statistical Significance 0.0812 Supporting Reference Compounds 425 E-value 632.525
Click to view 3D structure	D(1A) dopamine receptor	P18901	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.281 Low confidence Statistical Significance 0.0468 Supporting Reference Compounds 206 E-value 364.101
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.317 Statistical Significance 0.1354 Supporting Reference Compounds 686 E-value 1053.77
Click to view 3D structure	D(1B) dopamine receptor	P21918	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.281 Low confidence Statistical Significance 0.0555 Supporting Reference Compounds 209 E-value 432.297
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.28 Low confidence Statistical Significance 0.1191 Supporting Reference Compounds 528 E-value 927.262
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.28 Low confidence Statistical Significance 0.0561 Supporting Reference Compounds 203 E-value 436.578
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.302 Statistical Significance 0.028 Supporting Reference Compounds 127 E-value 217.666
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.296 Low confidence Statistical Significance 0.1298 Supporting Reference Compounds 315 E-value 1010.79
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.28 Low confidence Statistical Significance 0.1039 Supporting Reference Compounds 297 E-value 808.542
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.276 Low confidence Statistical Significance 0.1451 Supporting Reference Compounds 386 E-value 1129.75
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.276 Low confidence Statistical Significance 0.2046 Supporting Reference Compounds 487 E-value 1592.72
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.276 Low confidence Statistical Significance 0.2448 Supporting Reference Compounds 507 E-value 1905.83
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.302 Statistical Significance 0.4417 Supporting Reference Compounds 793 E-value 3438.76
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28222	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.276 Low confidence Statistical Significance 0.1888 Supporting Reference Compounds 337 E-value 1469.72
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.242 Low confidence Statistical Significance 0.4477 Supporting Reference Compounds 906 E-value 3485.31
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.246 Low confidence Statistical Significance 0.4666 Supporting Reference Compounds 967 E-value 3632.6
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.24 Low confidence Statistical Significance 0.5562 Supporting Reference Compounds 1157 E-value 4329.97
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.264 Low confidence Statistical Significance 0.1041 Supporting Reference Compounds 215 E-value 810.488
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.276 Low confidence Statistical Significance 0.2841 Supporting Reference Compounds 536 E-value 2211.46
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.254 Low confidence Statistical Significance 0.2976 Supporting Reference Compounds 541 E-value 2316.95
Click to view 3D structure	Metabotropic glutamate receptor 2	Q14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.246 Low confidence Statistical Significance 0.0431 Supporting Reference Compounds 85 E-value 335.53