ContaminantDB: Amiton oxalate

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:44:16 UTC

Update Date

2016-11-09 01:09:20 UTC

Accession Number

CHEM004414

Identification

Common Name

Amiton oxalate

Class

Small Molecule

Description

VG (IUPAC name: O,O-diethyl S-[2-(diethylamino)ethyl] phosphorothioate) (also called Amiton or Tetram) is a "V-series" nerve agent chemically similar to the better-known VX nerve agent. Tetram is the common Russian name for the substance. Amiton was the trade name for the substance when it was marketed as an insecticide by ICI in the mid-1950s.

Contaminant Sources

Clean Air Act Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Amiton oxalic acid	Generator
Diethyl {[2-(diethylamino)ethyl]sulfanyl}phosphonate
oxalate
Diethyl {[2-(diethylamino)ethyl]sulfanyl}phosphonic acid
oxalic acid
Diethyl {[2-(diethylamino)ethyl]sulphanyl}phosphonate
Diethyl {[2-(diethylamino)ethyl]sulphanyl}phosphonic acid

Chemical Formula

C₁₂H₂₆NO₇PS

Average Molecular Mass

359.370 g/mol

Monoisotopic Mass

359.117 g/mol

CAS Registry Number

3734-97-2

IUPAC Name

diethyl {[2-(diethylamino)ethyl]sulfanyl}phosphonate; oxalic acid

Traditional Name

amiton; oxalic acid

SMILES

OC(=O)C(O)=O.CCOP(=O)(OCC)SCCN(CC)CC

InChI Identifier

InChI=1S/C10H24NO3PS.C2H2O4/c1-5-11(6-2)9-10-16-15(12,13-7-3)14-8-4;3-1(4)2(5)6/h5-10H2,1-4H3;(H,3,4)(H,5,6)

InChI Key

LUBCBEANYIETCW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid
Organothiophosphorus compound
Sulfenyl compound
Organopnictogen compound
Organic oxygen compound
Amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Not Available

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	11.9 g/L	ALOGPS
logP	1.96	ALOGPS
logP	1.83	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	9.94	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	71.72 m³·mol⁻¹	ChemAxon
Polarizability	29.49 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-03di-0009000000-47156ad4efa0f6881828	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0009000000-47156ad4efa0f6881828	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0009000000-47156ad4efa0f6881828	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-a9a5068ad9f9fb02a661	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0009000000-a9a5068ad9f9fb02a661	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0009000000-a9a5068ad9f9fb02a661	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

VG (nerve agent)

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

19525

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

Amiton oxalate (CHEM004414)

Structure for CHEM004414: Amiton oxalate