Irsogladine maleate (CHEM017532)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:26:22 UTC
Update Date2016-11-09 01:15:36 UTC
Accession NumberCHEM017532
Identification
Common NameIrsogladine maleate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Gaslon NKegg
(2Z)-But-2-enedioate; 6-(2,5-dichlorophenyl)-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-diimineGenerator
Irsogladine maleic acidGenerator
6-(2,5-Dichlorophenyl)-2,4-diamino-1,3,5-triazineMeSH
DCPDATMeSH
IrsogladineMeSH
2,4-diamino-6-(2,5-Dichlorophenyl)-S-triazine maleateMeSH
(2Z)-But-2-enedioate
6-(2,5-dichlorophenyl)-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-diimine
Chemical FormulaC13H11Cl2N5O4
Average Molecular Mass372.160 g/mol
Monoisotopic Mass371.019 g/mol
CAS Registry Number84504-69-8
IUPAC Name(2Z)-but-2-enedioic acid; 6-(2,5-dichlorophenyl)-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-diimine
Traditional Name6-(2,5-dichlorophenyl)-1,3-dihydro-1,3,5-triazine-2,4-diimine; maleic acid
SMILES[H]\C(=C(/[H])C(O)=O)C(O)=O.ClC1=CC(=C(Cl)C=C1)C1=NC(=N)NC(=N)N1
InChI IdentifierInChI=1S/C9H7Cl2N5.C4H4O4/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7;5-3(6)1-2-4(7)8/h1-3H,(H4,12,13,14,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChI KeyPJLVTVAIERNDEQ-BTJKTKAUSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentDichlorobenzenes
Alternative Parents
Substituents
  • 2,4-diamine-s-triazine
  • 1,4-dichlorobenzene
  • Amino-1,3,5-triazine
  • Aminotriazine
  • Aryl chloride
  • Aryl halide
  • Dicarboxylic acid or derivatives
  • 1,3,5-triazine
  • Fatty acyl
  • Fatty acid
  • Triazine
  • Unsaturated fatty acid
  • Heteroaromatic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Organochloride
  • Organohalogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Amine
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkNot Available
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 Solubility0.058 g/LALOGPS
logP2.14ALOGPS
logP2.24ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)9.59ChemAxon
pKa (Strongest Basic)4.34ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area84.12 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity83.33 m³·mol⁻¹ChemAxon
Polarizability23.39 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-00di-0009000000-7686db103fbd208a2b7eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0009000000-7686db103fbd208a2b7eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0009000000-7686db103fbd208a2b7eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-4837e8c723e6e6c89d9eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0009000000-4837e8c723e6e6c89d9eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0009000000-4837e8c723e6e6c89d9eSpectrum
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 IDNot Available
PubChem Compound ID5282435
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available