Leptophos (CHEM004517)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:48:21 UTC
Update Date2026-03-26 23:44:55 UTC
Accession NumberCHEM004517
Identification
Common NameLeptophos
ClassSmall Molecule
Description(±)-Leptophos is an Agricultural insecticide, now supersede
Contaminant Sources
  • Clean Air Act Chemicals
  • FooDB Chemicals
  • My Exposome Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
PhosvelHMDB
O-4-Bromo-2,5-dichlorophenyl O-methyl phenylphosphonothioic acidHMDB
LeptophosHMDB
Chemical FormulaC13H10BrCl2O2PS
Average Molecular Mass412.066 g/mol
Monoisotopic Mass409.870 g/mol
CAS Registry Number21609-90-5
IUPAC NameO-4-bromo-2,5-dichlorophenyl O-methyl phenylphosphonothioate
Traditional NameO-4-bromo-2,5-dichlorophenyl O-methyl phenylphosphonothioate
SMILESCOP(=S)(OC1=C(Cl)C=C(Br)C(Cl)=C1)C1=CC=CC=C1
InChI IdentifierInChI=1S/C13H10BrCl2O2PS/c1-17-19(20,9-5-3-2-4-6-9)18-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3
InChI KeyCVRALZAYCYJELZ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenyl phenylphosphonothioates. These are aromatic compounds containing a phenylphosphonothioate group, which is O-esterified with another phenyl group. They have the general structure OP(R)(=S)OR', where R,R'=phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylphosphonothioates
Direct ParentPhenyl phenylphosphonothioates
Alternative Parents
Substituents
  • Phenyl phenylphosphonothioate
  • Phenoxy compound
  • 1,4-dichlorobenzene
  • Bromobenzene
  • Chlorobenzene
  • Halobenzene
  • Aryl bromide
  • Aryl chloride
  • Aryl halide
  • Organothiophosphorus compound
  • Organohalogen compound
  • Organochloride
  • Organooxygen compound
  • Organophosphorus compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organobromide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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 Solubility6.6e-05 g/LALOGPS
logP6.37ALOGPS
logP6.18ChemAxon
logS-6.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity91.21 m³·mol⁻¹ChemAxon
Polarizability34.21 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00gl-3709000000-3b26b6af0cd6635c78f4Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0012900000-0f35a6fa6f68f6c5e749Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ox-0295500000-7995c79041150e92d0bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-2190000000-5cac5bc98c56e3b668b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0102900000-290ff9e1d330e20dc5bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002r-0977500000-c0b7143c4a64f82f7ac3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-016r-1904000000-120b1267d71bd1d59d19Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000900000-857c9d9702acf1515f28Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900400000-6a074b4f6bedf87de026Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00b9-2719000000-4b36f40bba9820d0fe26Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000900000-0bff5b7dae12cb639a02Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000900000-0bff5b7dae12cb639a02Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0019-4292000000-aa3b5e733e2ea15510aeSpectrum
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 IDHMDB0031798
FooDB IDFDB008471
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID28496
ChEBI IDNot Available
PubChem Compound ID30709
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.