ContaminantDB: Edifenphos

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:38:23 UTC

Update Date

2016-10-28 10:03:59 UTC

Accession Number

CHEM008113

Identification

Common Name

Edifenphos

Class

Small Molecule

Description

An organic thiophosphate that is the O-ethyl-S,S-diphenyl ester of phosphorodithioic acid. Used to control a variety of fungal diseases on rice including blast, ear blight and stem rot. Edifenphos is moderately toxic to mammals and fish but poses more of a risk to aquatic invertebrates.

Contaminant Sources

FooDB Chemicals
My Exposome Chemicals
STOFF IDENT Compounds
Suspected Compounds - Waste Water
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
BAY 78418	ChEBI
Bayer 78418	ChEBI
EDDP	ChEBI
Ediphenophos	ChEBI
O-Ethyl-S,S-diphenyl dithiophosphate	ChEBI
Phosphorodithioic acid, O-ethyl-S,S-diphenyl ester	ChEBI
O-Ethyl-S,S-diphenyl dithiophosphoric acid	Generator
Phosphorodithioate, O-ethyl-S,S-diphenyl ester	Generator
O-Ethyl S,S-diphenyl phosphorodithioic acid	Generator
Bay-hinosan	HMDB
Blastoff	HMDB
Eddp (pesticide)	HMDB
Edifenfos	HMDB
Edifenphos	HMDB
Edifenphos, bsi	HMDB
Ediphenphos	HMDB
Hinosan	HMDB
O-Aethyl-S,S-diphenyl-dithiophosphat	HMDB
O-Ethyl S,S-diphenyl dithiophosphate	HMDB
O-Ethyl-S,S-diphenyl phosphorodithioate	HMDB
Phosphorodithioic acid, O-ethyl S,S-diphenyl ester	HMDB

Chemical Formula

C₁₄H₁₅O₂PS₂

Average Molecular Mass

310.371 g/mol

Monoisotopic Mass

310.025 g/mol

CAS Registry Number

17109-49-8

IUPAC Name

ethyl bis(phenylsulfanyl)phosphinate

Traditional Name

edifenphos

SMILES

CCOP(=O)(SC1=CC=CC=C1)SC1=CC=CC=C1

InChI Identifier

InChI=1S/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3

InChI Key

AWZOLILCOUMRDG-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
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organic thiophosphate (CHEBI:34735 )
Organophosphorus fungicides (C14436 )

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	0.0094 g/L	ALOGPS
logP	3.51	ALOGPS
logP	4.74	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-7.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	81.21 m³·mol⁻¹	ChemAxon
Polarizability	31.39 Å³	ChemAxon
Number of Rings	2	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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-02t9-9831000000-97556cafe393a91f33cc	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-02t9-9831000000-97556cafe393a91f33cc	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-4390000000-980e874da7959c430ca9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-3859000000-6381bfff4570556c1963	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-3392000000-19579b539a6ec329188b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9200000000-e4f4b401fe3589453a51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a59-1798000000-daaf0455042a882650a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a59-0941000000-cddfd0c8ee43b6b77e97	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001r-2980000000-25682945912a74e2664b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0194000000-02eb03802402e66c8cfd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0849000000-196f96fa79be325b5d08	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-3910000000-f406acb20a881086e181	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-56f950bbc74cfba37e80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a59-2950000000-48b49d75d03d9dcd07ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-1900000000-60a1b839eda96d039083	Spectrum