ContaminantDB: Amidithion

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:36:12 UTC

Update Date

2026-04-05 14:18:44 UTC

Accession Number

CHEM008034

Identification

Common Name

Amidithion

Class

Small Molecule

Description

Contaminant Sources

My Exposome Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Amidithion	MeSH
2-{[dimethoxy(sulfanylidene)-λ⁵-phosphanyl]sulfanyl}-N-(2-methoxyethyl)ethanimidate	Generator
2-{[dimethoxy(sulphanylidene)-λ⁵-phosphanyl]sulphanyl}-N-(2-methoxyethyl)ethanimidate	Generator
2-{[dimethoxy(sulphanylidene)-λ⁵-phosphanyl]sulphanyl}-N-(2-methoxyethyl)ethanimidic acid	Generator

Chemical Formula

C₇H₁₆NO₄PS₂

Average Molecular Mass

273.300 g/mol

Monoisotopic Mass

273.026 g/mol

CAS Registry Number

919-76-6

IUPAC Name

2-{[dimethoxy(sulfanylidene)-λ⁵-phosphanyl]sulfanyl}-N-(2-methoxyethyl)ethanimidic acid

Traditional Name

2-{[dimethoxy(sulfanylidene)-λ⁵-phosphanyl]sulfanyl}-N-(2-methoxyethyl)ethanimidic acid

SMILES

COCCN=C(O)CSP(=S)(OC)OC

InChI Identifier

InChI=1S/C7H16NO4PS2/c1-10-5-4-8-7(9)6-15-13(14,11-2)12-3/h4-6H2,1-3H3,(H,8,9)

InChI Key

GDTZUQIYUMGJRT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dithiophosphate o-esters. These are o-ester derivatives of dithiophosphates, with the general structure RSP(O)(O)=S (R = organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic dithiophosphoric acids and derivatives

Sub Class

Dithiophosphate O-esters

Direct Parent

Dithiophosphate O-esters

Alternative Parents

Substituents

Dithiophosphate s-ester
Dithiophosphate o-ester
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Dialkyl ether
Ether
Organothiophosphorus compound
Sulfenyl compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic thiophosphate (CHEBI:82102 )
Organophosphorus insecticides (C18963 )

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	0.4 g/L	ALOGPS
logP	1.32	ALOGPS
logP	0.49	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.28 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	66.9 m³·mol⁻¹	ChemAxon
Polarizability	26.28 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	splash10-006x-2590000000-c9abb37076767089b65e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9210000000-6ef82a43191debed41c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-9200000000-342db85d2a78c6888825	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dr-0390000000-3c1a820af83c074df31b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fr-1490000000-4a48336d8a051031e4f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-2790000000-57f75e8418db4ad3e7b7	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

13525

Kegg Compound ID

C18963

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Amidithion (CHEM008034)

Structure for CHEM008034: Amidithion