ContaminantDB: [2,6-dibromo-4-[2-(3,5-dibromo-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:01:41 UTC

Update Date

2016-11-09 01:14:39 UTC

Accession Number

CHEM012779

Identification

Common Name

[2,6-dibromo-4-[2-(3,5-dibromo-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Tetrabromobisphenol a diacrylic acid	Generator

Chemical Formula

C₂₁H₁₆Br₄O₄

Average Molecular Mass

651.971 g/mol

Monoisotopic Mass

647.778 g/mol

CAS Registry Number

55205-38-4

IUPAC Name

2,6-dibromo-4-{2-[3,5-dibromo-4-(prop-2-enoyloxy)phenyl]propan-2-yl}phenyl prop-2-enoate

Traditional Name

2,6-dibromo-4-{2-[3,5-dibromo-4-(prop-2-enoyloxy)phenyl]propan-2-yl}phenyl prop-2-enoate

SMILES

CC(C)(C1=CC(Br)=C(OC(=O)C=C)C(Br)=C1)C1=CC(Br)=C(OC(=O)C=C)C(Br)=C1

InChI Identifier

InChI=1S/C21H16Br4O4/c1-5-17(26)28-19-13(22)7-11(8-14(19)23)21(3,4)12-9-15(24)20(16(25)10-12)29-18(27)6-2/h5-10H,1-2H2,3-4H3

InChI Key

VSVDQVJQWXJJSS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenol ester
Phenylpropane
Phenoxy compound
Bromobenzene
Halobenzene
Aryl bromide
Acrylic acid ester
Aryl halide
Dicarboxylic acid or derivatives
Acrylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Organobromide
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	2.6e-05 g/L	ALOGPS
logP	7.04	ALOGPS
logP	8.92	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	137.36 m³·mol⁻¹	ChemAxon
Polarizability	49.74 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052b-4000039000-ed19a3bd5fcda6429b0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000052000-d62f7d023eb1b08d5537	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-6000090000-19d8afe547f623dcd716	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-3000039000-8a0e3ba41805e98906dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fdp-7000093000-1569a70635e4840ec3a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udr-6000090000-60d84ae90e2c2a17e645	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

62093

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

[2,6-dibromo-4-[2-(3,5-dibromo-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate (CHEM012779)

Structure for CHEM012779: [2,6-dibromo-4-[2-(3,5-dibromo-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate