ContaminantDB: 6-bromo-4-phenylchroman-2-one

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:29:38 UTC

Update Date

2016-11-09 01:23:12 UTC

Accession Number

CHEM044704

Identification

Common Name

6-bromo-4-phenylchroman-2-one

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

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

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	0.0021 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	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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0019000000-f2e89b7202a60bb2565a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-0191000000-51a5569cf6df737e9b97	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-3920000000-86094f4f89a7f9e42b4d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0029000000-fbba9e5df15f5e322d1b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zfr-0089000000-151a6877ffce6d5820b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9460000000-3cd5f1a7a5f099347771	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

2924973

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

6-bromo-4-phenylchroman-2-one (CHEM044704)

Structure for CHEM044704: 6-bromo-4-phenylchroman-2-one