ContaminantDB: Fonofos

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:40:59 UTC

Update Date

2016-11-09 01:09:19 UTC

Accession Number

CHEM004318

Identification

Common Name

Fonofos

Class

Small Molecule

Description

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+-)-O-Ethyl S-phenyl ethylphosphonodithioate	ChEBI
Dyphonate	ChEBI
Ethylphosphonodithioic acid O-ethyl S-phenyl ester	ChEBI
(+-)-O-Ethyl S-phenyl ethylphosphonodithioic acid	Generator
Dyphonic acid	Generator
Ethylphosphonodithioate O-ethyl S-phenyl ester	Generator
Ethoxy-ethyl-phenylsulphanyl-sulphanylidene-$l^{5}-phosphane	Generator
Stauffer N-2790	MeSH
Dyfonate	MeSH
Fonofos	MeSH
Stauffer N2790	MeSH
Stauffer N 2790	MeSH

Chemical Formula

C₁₀H₁₅OPS₂

Average Molecular Mass

246.320 g/mol

Monoisotopic Mass

246.030 g/mol

CAS Registry Number

944-22-9

IUPAC Name

ethyl ethyl(phenylsulfanyl)sulfanylidenephosphinite

Traditional Name

doubledown

SMILES

CCOP(=S)(CC)SC1=CC=CC=C1

InChI Identifier

InChI=1S/C10H15OPS2/c1-3-11-12(13,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3

InChI Key

KVGLBTYUCJYMND-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Sulfenyl compound
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

organic thiophosphate (CHEBI:38689 )
organothiophosphate insecticide (CHEBI:38689 )
Organophosphorus insecticides (C18987 )

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	0.0024 g/L	ALOGPS
logP	4.94	ALOGPS
logP	3.59	ChemAxon
logS	-5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	67.94 m³·mol⁻¹	ChemAxon
Polarizability	25.51 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	splash10-08fr-1920000000-17b81bf597b662127c3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02t9-2960000000-e2d68ecedf499db92e06	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0arr-9400000000-2a881fad37c64a1e25f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0390000000-fde327a1a66a17ca85ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1910000000-7db5a0b28618c7c32463	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05bs-2900000000-515a231577ca541b6e0a	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

Fonofos

Chemspider ID

Not Available

ChEBI ID

38689

PubChem Compound ID

13676

Kegg Compound ID

C18987

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Fonofos (CHEM004318)

Structure for CHEM004318: Fonofos