ContaminantDB: Acetic acid, 2-iodo-

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:10:51 UTC

Update Date

2016-10-28 10:01:09 UTC

Accession Number

CHEM013265

Identification

Common Name

Acetic acid, 2-iodo-

Class

Small Molecule

Description

A haloacetic acid that is acetic acid in which one of the hydrogens of the methyl group is replaced by an iodine atom.

Contaminant Sources

Disinfection Byproducts
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
2-Iodoacetic acid	ChEBI
CH2ICO2h	ChEBI
CH2ICOOH	ChEBI
ICH2co2h	ChEBI
ICH2cooh	ChEBI
Iodoethanoic acid	ChEBI
Monoiodoacetic acid	ChEBI
2-Iodoacetate	Generator
Iodoethanoate	Generator
Monoiodoacetate	Generator
Iodoacetate	Generator
Acid, iodoacetic	MeSH
Acid, monoiodoacetic	MeSH
Iodoacetate, sodium	MeSH
Sodium iodoacetate	MeSH

Chemical Formula

C₂H₃IO₂

Average Molecular Mass

185.949 g/mol

Monoisotopic Mass

185.918 g/mol

CAS Registry Number

64-69-7

IUPAC Name

2-iodoacetic acid

Traditional Name

iodoacetic acid

SMILES

OC(=O)CI

InChI Identifier

InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)

InChI Key

JDNTWHVOXJZDSN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Alpha-halocarboxylic acids and derivatives

Direct Parent

Alpha-halocarboxylic acids

Alternative Parents

Substituents

Alpha-halocarboxylic acid
Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organoiodide
Organohalogen compound
Carbonyl group
Alkyl iodide
Alkyl halide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organoiodine compound (CHEBI:74571 )
haloacetic acid (CHEBI:74571 )
Halogenated fatty acids (LMFA01090135 )

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	26.3 g/L	ALOGPS
logP	1	ALOGPS
logP	0.72	ChemAxon
logS	-0.85	ALOGPS
pKa (Strongest Acidic)	3.05	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	25.73 m³·mol⁻¹	ChemAxon
Polarizability	10.27 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-052o-9800000000-604ac221759a740f39b2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-95e47eab0bc9e8c5e97b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-cb4fe8396c6aa02f15f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-1900000000-bbe2c0de1f83df74f2bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-028fcbe87944bbfcc015	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-ddb8364e7c8af0364cf0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0900000000-3f75af9d9a013657c35b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-0900000000-a6167f1985d602eb93eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-0900000000-c4aed44ca84d07aa050a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-1900000000-5f33c4c94f838bcf943b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-ffb5c1615ef7c200ece8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-74ffe27a4e717c8865d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0900000000-110c4c5697f846746c65	Spectrum