ContaminantDB: Fenamiphos sulfoxide

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:42:09 UTC

Update Date

2016-11-09 01:13:45 UTC

Accession Number

CHEM008263

Identification

Common Name

Fenamiphos sulfoxide

Class

Small Molecule

Description

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Fenamiphos sulphoxide	Generator
Fenamiphos sulfoxide	MeSH
[Ethoxy(4-methanesulphinyl-3-methylphenoxy)phosphoryl](propan-2-yl)amine	Generator

Chemical Formula

C₁₃H₂₂NO₄PS

Average Molecular Mass

319.360 g/mol

Monoisotopic Mass

319.101 g/mol

CAS Registry Number

31972-43-7

IUPAC Name

[ethoxy(4-methanesulfinyl-3-methylphenoxy)phosphoryl](propan-2-yl)amine

Traditional Name

[ethoxy(4-methanesulfinyl-3-methylphenoxy)phosphoryl](isopropyl)amine

SMILES

CCOP(=O)(NC(C)C)OC1=CC=C(C(C)=C1)S(C)=O

InChI Identifier

InChI=1S/C13H22NO4PS/c1-6-17-19(15,14-10(2)3)18-12-7-8-13(20(5)16)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)

InChI Key

LUQMWGMGWJEGAT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenyl sulfoxides. These are organosulfur compounds containing a sulfoxide group substituted with a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenyl sulfoxides

Direct Parent

Phenyl sulfoxides

Alternative Parents

Substituents

Phenyl sulfoxide
Phenoxy compound
Phosphoric diester monoamide
Toluene
Organic phosphoric acid derivative
Phosphoric acid ester
Organic phosphoric acid amide
Sulfoxide
Sulfinyl compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen 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	4.02 g/L	ALOGPS
logP	1.53	ALOGPS
logP	1.42	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	10.54	ChemAxon
pKa (Strongest Basic)	-8.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.63 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	83.14 m³·mol⁻¹	ChemAxon
Polarizability	32.72 Å³	ChemAxon
Number of Rings	1	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	splash10-000f-1951000000-0de862b29e943c34fbd3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-1390000000-7edca58ced8ce441bc3b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000l-5910000000-52d4442d04fb9ff9a21f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-6579000000-a04ed5b6a52933775e1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ox-3390000000-1d321314d80c26e05020	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-082j-5910000000-9a942d447ec541ffcb0b	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

36027

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

Fenamiphos sulfoxide (CHEM008263)

Structure for CHEM008263: Fenamiphos sulfoxide