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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:29 UTC
Update Date2019-07-23 06:09:31 UTC
HMDB IDHMDB0031792
Secondary Accession Numbers
  • HMDB31792
Metabolite Identification
Common NameFolpet
DescriptionFolpet, also known as orthophaltan or fungitrol, belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides. Based on a literature review a significant number of articles have been published on Folpet.
Structure
Data?1563862171
Synonyms
ValueSource
AcryptanChEBI
Cosan IChEBI
FaltanChEBI
FaltexChEBI
FolpelChEBI
N-(Trichlor-methylthio)-phthalamidChEBI
N-(Trichloromethanesulfenyl)phthalimideChEBI
N-(Trichloromethanesulphenyl)phthalimideChEBI
N-(Trichloromethylthio)phthalimideChEBI
OrthophaltanChEBI
PhthaltanChEBI
TrichloromethylthiophthalimideChEBI
2-(Trichloromethylsulphanyl)isoindole-1,3-dioneHMDB
2-((Trichloromethyl)thio)-1H-isoindole-1,3(2H)-dioneHMDB
2-[(Trichloromethyl)sulfanyl]-1H-isoindole-1,3(2H)-dioneHMDB
2-[(Trichloromethyl)thio]-1H-isoindole-1,3(2H)-dioneHMDB
2-[(Trichloromethyl)thio]-1H-isoindole-1,3(2H)-dione, 9ciHMDB
Cosan THMDB
DiutridHMDB
FolnitHMDB
FolpanHMDB
FolpexHMDB
FtalanHMDB
FungitrolHMDB
Fungitrol 11HMDB
Fungitrol IIHMDB
Intercide TMPHMDB
Murphy'S rose fungicideHMDB
N-((Trichloromethyl)thio)-phthalimideHMDB
N-(Trichlormethylthio)phthalimideHMDB
N-(Trichloromethyl)thiophthalimideHMDB
N-(Trichloromethylmercapto)phthalimideHMDB
N-[(Trichloromethyl)thio]-phthalimideHMDB
N-[(Trichloromethyl)thio]phthalimideHMDB
Ortho phaltan 50WHMDB
PhaltanHMDB
PhaltaneHMDB
PhaltonHMDB
PhthalanHMDB
Phthalic acid,imide,N-trichloromethyl sulfenylHMDB
SpolacidHMDB
ThiophalHMDB
Trichlormethylthioimid kyseliny ftaloveHMDB
Trichloromethyl(thio)phthalimideHMDB
TrifolHMDB
Troysan anti-mildew OHMDB
VinicollHMDB
FolpetHMDB
Chemical FormulaC9H4Cl3NO2S
Average Molecular Weight296.558
Monoisotopic Molecular Weight294.902832188
IUPAC Name2-[(trichloromethyl)sulfanyl]-2,3-dihydro-1H-isoindole-1,3-dione
Traditional Namefolpet
CAS Registry Number133-07-3
SMILES
ClC(Cl)(Cl)SN1C(=O)C2=CC=CC=C2C1=O
InChI Identifier
InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H
InChI KeyHKIOYBQGHSTUDB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoindoles and derivatives
Sub ClassIsoindolines
Direct ParentPhthalimides
Alternative Parents
Substituents
  • Phthalimide
  • Isoindole
  • Benzenoid
  • Trihalomethane
  • Carboxylic acid derivative
  • Sulfenyl compound
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alkyl halide
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic nitrogen compound
  • Alkyl chloride
  • Halomethane
  • Organopnictogen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Role

Environmental role:

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point177 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0008 mg/mL at 25 °CNot Available
LogP2.85Not Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0068 g/LALOGPS
logP2.92ALOGPS
logP3.78ChemAxon
logS-4.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area37.38 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity66.59 m³·mol⁻¹ChemAxon
Polarizability25.04 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Collision Cross Sections

NameAdductTypeData SourceValueReference

Retention Indices

Underivatized

Not Available

Derivatized

Not Available
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-2970000000-ce3d024021bb47b3e92e2017-09-01View Spectrum
MSMass Spectrum (Electron Ionization)splash10-0ik9-7890000000-a8d2179fab1f35de18fa2014-09-20View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-603864eafce4a511f45a2016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-7af6ec761aecf753cd392016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-4190000000-3591d051eee991ced4792016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-0b57ab4a82c78d652d412016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0090000000-0b57ab4a82c78d652d412016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udl-0790000000-a732d6b345e46ae2a4d12016-08-03View Spectrum

NMR

Spectrum TypeDescriptionDeposition DateView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)2014-09-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100.40 MHz, CDCl3, experimental)2014-09-23View Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008465
KNApSAcK IDNot Available
Chemspider ID8288
KEGG Compound IDC18860
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFolpet
METLIN IDNot Available
PubChem Compound8607
PDB IDNot Available
ChEBI ID82019
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .