ContaminantDB: (E)-3-Bromo-3-iodopropenoic acid

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

Record Information

Version

1.0

Creation Date

2016-05-20 14:54:54 UTC

Update Date

2016-10-28 10:01:09 UTC

Accession Number

CHEM015932

Identification

Common Name

(E)-3-Bromo-3-iodopropenoic acid

Class

Small Molecule

Description

Not Available

Contaminant Sources

Disinfection Byproducts

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E)-3-Bromo-3-iodoprop-2-enoate	Generator
(e)-3-Bromo-3-iodopropenoate	Generator

Chemical Formula

C₃H₂BrIO₂

Average Molecular Mass

276.855 g/mol

Monoisotopic Mass

275.828 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2E)-3-bromo-3-iodoprop-2-enoic acid

Traditional Name

(2E)-3-bromo-3-iodoprop-2-enoic acid

SMILES

[H]\C(=C(\Br)I)C(O)=O

InChI Identifier

InChI=1S/C3H2BrIO2/c4-2(5)1-3(6)7/h1H,(H,6,7)/b2-1+

InChI Key

SGIUNFQIGNIHIS-OWOJBTEDSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acrylic acids and derivatives. These are organic compounds containing acrylic acid CH2=CHCO2H or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Acrylic acids and derivatives

Direct Parent

Acrylic acids and derivatives

Alternative Parents

Substituents

Acrylic acid or derivatives
Vinylogous halide
Ketene acetal or derivatives
Iodoalkene
Bromoalkene
Haloalkene
Vinyl iodide
Vinyl halide
Vinyl bromide
Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organoiodide
Organobromide
Organohalogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	2.74 g/L	ALOGPS
logP	1.99	ALOGPS
logP	2.71	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	2.01	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	46.62 m³·mol⁻¹	ChemAxon
Polarizability	14.72 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	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	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-0090000000-0dcce8488cbb5d5bc291	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-0090000000-bb5ab93751e6303446ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-2940000000-794605735e930408cdc9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0190000000-e2de07a9740fd5b300a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0790000000-50e844aa347e2224edb3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0008-0900000000-ca528b30b3d699e17183	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

101353306

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

(E)-3-Bromo-3-iodopropenoic acid (CHEM015932)

Structure for CHEM015932: (E)-3-Bromo-3-iodopropenoic acid