ContaminantDB: 2-Propenoic acid, (2,3,4,5,6-pentabromophenyl)methyl ester

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:05:03 UTC

Update Date

2016-11-09 01:14:41 UTC

Accession Number

CHEM012957

Identification

Common Name

2-Propenoic acid, (2,3,4,5,6-pentabromophenyl)methyl ester

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
SES sulfone	MeSH
Bis(2-(succinimidooxycarbonyloxy)ethyl)sulfone	MeSH
BSOCOES	MeSH

Chemical Formula

C₁₄H₁₆N₂O₁₂S

Average Molecular Mass

436.340 g/mol

Monoisotopic Mass

436.042 g/mol

CAS Registry Number

59447-55-1

IUPAC Name

2,5-dioxopyrrolidin-1-yl 2-[2-({[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}oxy)ethanesulfonyl]ethyl carbonate

Traditional Name

2,5-dioxopyrrolidin-1-yl 2-[2-({[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}oxy)ethanesulfonyl]ethyl carbonate

SMILES

O=C(OCCS(=O)(=O)CCOC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O

InChI Identifier

InChI=1S/C14H16N2O12S/c17-9-1-2-10(18)15(9)27-13(21)25-5-7-29(23,24)8-6-26-14(22)28-16-11(19)3-4-12(16)20/h1-8H2

InChI Key

XUDGDVPXDYGCTG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

Pyrrolidones

Direct Parent

Pyrrolidine-2-ones

Alternative Parents

Substituents

2-pyrrolidone
Dicarboximide
Sulfone
Sulfonyl
Lactam
Carbonic acid derivative
Carboxylic acid derivative
Azacycle
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.51 g/L	ALOGPS
logP	-0.1	ALOGPS
logP	-1.8	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	17.33	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	179.96 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	85.24 m³·mol⁻¹	ChemAxon
Polarizability	38.68 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-0uds-7492300000-3cd97aeb0406be27d151	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9521000000-75c6edb0b49baf9eb9bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9100000000-a6411192ff24dcd96b96	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03ds-3940200000-26e9449385d3a72d81c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9510000000-34cbb24dfc90fea60706	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9310100000-124e01e4daf210e71996	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

93771

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-Propenoic acid, (2,3,4,5,6-pentabromophenyl)methyl ester (CHEM012957)

Structure for CHEM012957: 2-Propenoic acid, (2,3,4,5,6-pentabromophenyl)methyl ester