2,4,6-Tri(2,4-dihydroxyphenyl)-1,3,5-triazine (CHEM045105)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:50:18 UTC
Update Date2026-03-27 00:40:14 UTC
Accession NumberCHEM045105
Identification
Common Name2,4,6-Tri(2,4-dihydroxyphenyl)-1,3,5-triazine
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC21H15N3O6
Average Molecular Mass405.366 g/mol
Monoisotopic Mass405.096 g/mol
CAS Registry Number2125-23-7
IUPAC Name4-[4,6-bis(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)-1,3,5-triazinan-2-ylidene]-3-hydroxycyclohexa-2,5-dien-1-one
Traditional Name4-[4,6-bis(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)-1,3,5-triazinan-2-ylidene]-3-hydroxycyclohexa-2,5-dien-1-one
SMILESOC1=CC(=O)C=C\C1=C1/N\C(N\C(N1)=C1\C=CC(=O)C=C1O)=C1\C=CC(=O)C=C1O
InChI IdentifierInChI=1S/C21H15N3O6/c25-10-1-4-13(16(28)7-10)19-22-20(14-5-2-11(26)8-17(14)29)24-21(23-19)15-6-3-12(27)9-18(15)30/h1-9,22-24,28-30H/b19-13-,20-14+,21-15-
InChI KeyHPZAKJALQXZKDF-PWIRVMTGSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as p-quinomethanes. These are organic compounds containing a benzene ring conjugated to a methylidene group and a ketone at carbon atoms 1 and 4, respectively.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentP-quinomethanes
Alternative Parents
Substituents
  • P-quinomethane
  • 1,3,5-triazine
  • Triazine
  • Heteroaromatic compound
  • Vinylogous acid
  • Azacycle
  • Organoheterocyclic compound
  • Enol
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 Solubility0.14 g/LALOGPS
logP1.36ALOGPS
logP0.67ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)5.36ChemAxon
pKa (Strongest Basic)2.89ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area147.99 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity144.24 m³·mol⁻¹ChemAxon
Polarizability40.47 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000900000-6e2504b527f0658eaf49Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0002900000-669afe9d406d72222d6fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-029x-2049000000-66c52f4684d56a4a483eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0001900000-179cdb51617a3e540418Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f89-0813900000-6bdbc3c822311a5c2df3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-4809000000-6d6f64abce325fce550fSpectrum
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available