ContaminantDB: Phosphonothioic acid, methyl-, O-ethyl

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:43:27 UTC

Update Date

2016-11-09 01:09:20 UTC

Accession Number

CHEM004391

Identification

Common Name

Phosphonothioic acid, methyl-, O-ethyl

Class

Small Molecule

Description

Not Available

Contaminant Sources

Clean Air Act Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
O-Ethyl O-4-(methylsulfanyl)phenyl methylphosphonothioic acid	Generator
O-Ethyl O-4-(methylsulphanyl)phenyl methylphosphonothioate	Generator
O-Ethyl O-4-(methylsulphanyl)phenyl methylphosphonothioic acid	Generator

Chemical Formula

C₁₀H₁₅O₂PS₂

Average Molecular Mass

262.320 g/mol

Monoisotopic Mass

262.025 g/mol

CAS Registry Number

2703-13-1

IUPAC Name

O-ethyl O-4-(methylsulfanyl)phenyl methylphosphonothioate

Traditional Name

O-ethyl O-4-(methylsulfanyl)phenyl methylphosphonothioate

SMILES

CCOP(C)(=S)OC1=CC=C(SC)C=C1

InChI Identifier

InChI=1S/C10H15O2PS2/c1-4-11-13(2,14)12-9-5-7-10(15-3)8-6-9/h5-8H,4H2,1-3H3

InChI Key

LUCDVNXIIQYRLZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenoxy compounds

Direct Parent

Phenoxy compounds

Alternative Parents

Substituents

Phenoxy compound
Aryl thioether
Thiophenol ether
Alkylarylthioether
Sulfenyl compound
Thioether
Organothiophosphorus compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Organophosphorus compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.0036 g/L	ALOGPS
logP	4.12	ALOGPS
logP	3.36	ChemAxon
logS	-4.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	71.42 m³·mol⁻¹	ChemAxon
Polarizability	26.77 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-03dr-0190000000-fd6235ee6c5ca1c6a9b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01uc-9480000000-2657703289996aece35e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-4930000000-0cac50dc79d74eaedbb4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01ot-4590000000-a6afab2e1b9bd76367b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-015m-7980000000-803a2f13ffe0bb4bea36	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0005-9310000000-0274b40a072ff1239c7e	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

17612

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

Phosphonothioic acid, methyl-, O-ethyl (CHEM004391)

Structure for CHEM004391: Phosphonothioic acid, methyl-, O-ethyl