N,N'-(1,4-Piperazinediylbis(2,2,2-trichloroethylidene)) (CHEM004529)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:48:58 UTC
Update Date2016-11-09 01:09:22 UTC
Accession NumberCHEM004529
Identification
Common NameN,N'-(1,4-Piperazinediylbis(2,2,2-trichloroethylidene))
ClassSmall Molecule
DescriptionA member of the class of N-alkylpiperazines in which the two amino groups of piperazine are replaced by 1-formamido-2,2,2-trichloroethyl groups. A fungicide active against a range of diseases including powdery mildew, scab and rust.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1,4-Bis(1-formamido-2,2,2-trichloroethyl)piperazineChEBI
1,4-Bis(2,2,2-trichloro-1-formamidoethyl)piperazineChEBI
BiformylchlorazinChEBI
FunginexChEBI
N,N'-(1,4-piperazinediylbis(2,2,2-trichloroethylidene))bisformamideChEBI
N,N'-(piperazine-1,4-diylbis((trichloromethyl)methylene))diformamideChEBI
Triforin-20MeSH
N,N'-bis(1-formamido-2,2,2-trichloroethyl)piperazineMeSH
SaprolMeSH
TriforineMeSH
Chemical FormulaC10H14Cl6N4O2
Average Molecular Mass434.950 g/mol
Monoisotopic Mass431.925 g/mol
CAS Registry Number26644-46-2
IUPAC NameN-[2,2,2-trichloro-1-(4-{2,2,2-trichloro-1-[(hydroxymethylidene)amino]ethyl}piperazin-1-yl)ethyl]carboximidic acid
Traditional Nametriforine
SMILESOC=NC(N1CCN(CC1)C(N=CO)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChI IdentifierInChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22)
InChI KeyRROQIUMZODEXOR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as n-alkylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an alkyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazinanes
Sub ClassPiperazines
Direct ParentN-alkylpiperazines
Alternative Parents
Substituents
  • N-alkylpiperazine
  • Carboximidic acid
  • Carboximidic acid derivative
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Alkyl halide
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Alkyl chloride
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 Solubility0.024 g/LALOGPS
logP2.8ALOGPS
logP3.42ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)2.51ChemAxon
pKa (Strongest Basic)-0.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area71.66 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity92.27 m³·mol⁻¹ChemAxon
Polarizability36.48 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-0004900000-b0bd392efc4b494c64a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-0119400000-a0e7cc24e13ffcee32c4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-3879000000-6bedf870526a951430c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-2011900000-e6d81961f691d09b0be9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-008i-1529800000-3248b7d79f596b8d30fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9020000000-505f53497799f461c05fSpectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID9715
PubChem Compound ID33565
Kegg Compound IDC10960
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1002932
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=1267484
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=15052559
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=24122157
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=2471555
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=597629
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=680740
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=7821004
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=890154