Edifenphos (CHEM008113)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:38:23 UTC
Update Date2026-08-19 05:52:18 UTC
Accession NumberCHEM008113
Identification
Common NameEdifenphos
ClassSmall Molecule
DescriptionAn 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
  • Human Neurotoxin
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
BAY 78418ChEBI
Bayer 78418ChEBI
EDDPChEBI
EdiphenophosChEBI
O-Ethyl-S,S-diphenyl dithiophosphateChEBI
Phosphorodithioic acid, O-ethyl-S,S-diphenyl esterChEBI
O-Ethyl-S,S-diphenyl dithiophosphoric acidGenerator
Phosphorodithioate, O-ethyl-S,S-diphenyl esterGenerator
O-Ethyl S,S-diphenyl phosphorodithioic acidGenerator
Bay-hinosanHMDB
BlastoffHMDB
Eddp (pesticide)HMDB
EdifenfosHMDB
EdifenphosHMDB
Edifenphos, bsiHMDB
EdiphenphosHMDB
HinosanHMDB
O-Aethyl-S,S-diphenyl-dithiophosphatHMDB
O-Ethyl S,S-diphenyl dithiophosphateHMDB
O-Ethyl-S,S-diphenyl phosphorodithioateHMDB
Phosphorodithioic acid, O-ethyl S,S-diphenyl esterHMDB
Chemical FormulaC14H15O2PS2
Average Molecular Mass310.371 g/mol
Monoisotopic Mass310.025 g/mol
CAS Registry Number17109-49-8
IUPAC Name[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene
Traditional Nameedifenphos
SMILESCCOP(=O)(SC1=CC=CC=C1)SC1=CC=CC=C1
InChI IdentifierInChI=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 KeyAWZOLILCOUMRDG-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene 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 FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0094 g/LALOGPS
logP3.51ALOGPS
logP4.74ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)-7.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity81.21 m³·mol⁻¹ChemAxon
Polarizability31.39 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-02t9-9831000000-97556cafe393a91f33ccSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-02t9-9831000000-97556cafe393a91f33ccSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-4390000000-980e874da7959c430ca9Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-3859000000-6381bfff4570556c1963Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-3392000000-19579b539a6ec329188bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9200000000-e4f4b401fe3589453a51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a59-1798000000-daaf0455042a882650a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a59-0941000000-cddfd0c8ee43b6b77e97Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001r-2980000000-25682945912a74e2664bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0194000000-02eb03802402e66c8cfdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0849000000-196f96fa79be325b5d08Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-3910000000-f406acb20a881086e181Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-56f950bbc74cfba37e80Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a59-2950000000-48b49d75d03d9dcd07eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1900000000-60a1b839eda96d039083Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0031781
FooDB IDFDB008454
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID26320
ChEBI ID34735
PubChem Compound ID28292
Kegg Compound IDC14436
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15198308
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=25129879
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=6836611
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=8360628
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=9536649
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=977919
7. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.