ContaminantDB: Methyl iodide

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:31:50 UTC

Update Date

2016-11-09 01:09:16 UTC

Accession Number

CHEM003999

Identification

Common Name

Methyl iodide

Class

Small Molecule

Description

A member of the class of iodomethanes that is methane in which one of the hydrogens is replaced by iodine.

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
IARC Carcinogens Group 3
OSHA Hazardous Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
CH3I	ChEBI
Iodmethan	ChEBI
Jod-methan	ChEBI
MeI	ChEBI
Methyl iodide	ChEBI
Methyliodid	ChEBI
Methyljodid	ChEBI
Monoiodmethan	ChEBI
Monoiodomethane	ChEBI
Iodomethane-D3	MeSH
Methyl iodide, 131I-labeled	MeSH
Methyl iodide, 13C-labeled	MeSH
Methyl iodide, 132I-labeled	MeSH
Methyl iodide, 14C-labeled	MeSH
Methyl iodide, 2H-labeled	MeSH
Methyl iodide, 11C-labeled	MeSH

Chemical Formula

CH₃I

Average Molecular Mass

141.939 g/mol

Monoisotopic Mass

141.928 g/mol

CAS Registry Number

74-88-4

IUPAC Name

iodomethane

Traditional Name

methyl iodide

SMILES

InChI Identifier

InChI=1S/CH3I/c1-2/h1H3

InChI Key

INQOMBQAUSQDDS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as halomethanes. These are organic compounds in which at least one of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Alkyl halides

Sub Class

Halomethanes

Direct Parent

Halomethanes

Alternative Parents

Substituents

Halomethane
Hydrocarbon derivative
Organoiodide
Alkyl iodide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

one-carbon compound (CHEBI:39282 )
methyl halides (CHEBI:39282 )
iodomethanes (CHEBI:39282 )
Pesticides (C18448 )
an iodide (CPD-7676 )

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	10.9 g/L	ALOGPS
logP	1.2	ALOGPS
logP	1.56	ChemAxon
logS	-1.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	19.5 m³·mol⁻¹	ChemAxon
Polarizability	7.43 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	splash10-0006-0900000000-ea3aaf00c92fc8aa3627	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-dfbfdbf31e4565f5245d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-dfbfdbf31e4565f5245d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0900000000-dfbfdbf31e4565f5245d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-68d07110dc8f8af9a84c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-68d07110dc8f8af9a84c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0900000000-68d07110dc8f8af9a84c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-21a3c005cce1a764951e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-21a3c005cce1a764951e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0900000000-21a3c005cce1a764951e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-d0849183500c49313df9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-d0849183500c49313df9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0900000000-d0849183500c49313df9	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

Iodomethane

Chemspider ID

Not Available

ChEBI ID

39282

PubChem Compound ID

6328

Kegg Compound ID

C18448

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=19806715

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=8750905

Methyl iodide (CHEM003999)

Structure for CHEM003999: Methyl iodide