1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(6-isocyanatohexyl)- (CHEM012126)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:50:06 UTC
Update Date2016-11-09 01:14:30 UTC
Accession NumberCHEM012126
Identification
Common Name1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(6-isocyanatohexyl)-
ClassSmall Molecule
DescriptionA derivative of isocyanuric acid having a 6-isocyanatohexyl group at each of the 1-, 3- and 5-positions.
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2,4,6-Trioxotriazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethylene) isocyanateChEBI
(2,4,6-Trioxotriazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethyleneisocyanate)ChEBI
1,3,5-Tris(6-isocyanatohexyl)-1,3,5-triazine-2,4,6 (1H,3H,5H)-trioneChEBI
1,3,5-Tris(isocyanatohexamethylene)isocyanurateChEBI
HDI-icChEBI
Hexamethylene diisocyanate isocyanurateChEBI
Trimeric hexamethylene diisocyanateChEBI
Tris(6-isocyanatohexyl) isocyanurateChEBI
(2,4,6-Trioxotriazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethylene) isocyanic acidGenerator
(2,4,6-Trioxotriazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethyleneisocyanic acid)Generator
1,3,5-Tris(isocyanatohexamethylene)isocyanuric acidGenerator
Hexamethylene diisocyanic acid isocyanuric acidGenerator
Trimeric hexamethylene diisocyanic acidGenerator
Tris(6-isocyanatohexyl) isocyanuric acidGenerator
1,3,5-Tris(isocyanatohexamethylene)isocyanateGenerator
1,3,5-Tris(isocyanatohexamethylene)isocyanic acidGenerator
Hexamethylene diisocyanate isocyanateGenerator
Hexamethylene diisocyanic acid isocyanic acidGenerator
Tris(6-isocyanatohexyl) isocyanateGenerator
Tris(6-isocyanatohexyl) isocyanic acidGenerator
Chemical FormulaC24H36N6O6
Average Molecular Mass504.588 g/mol
Monoisotopic Mass504.270 g/mol
CAS Registry Number3779-63-3
IUPAC Nametris(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione
Traditional Namehdi-IC
SMILESO=C=NCCCCCCN1C(=O)N(CCCCCCN=C=O)C(=O)N(CCCCCCN=C=O)C1=O
InChI IdentifierInChI=1S/C24H36N6O6/c31-19-25-13-7-1-4-10-16-28-22(34)29(17-11-5-2-8-14-26-20-32)24(36)30(23(28)35)18-12-6-3-9-15-27-21-33/h1-18H2
InChI KeyKCZQSKKNAGZQSZ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triazinones. Triazinones are compounds containing a triazine ring which bears a ketone group a carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazines
Sub ClassTriazinones
Direct ParentTriazinones
Alternative Parents
Substituents
  • Triazinone
  • 1,3,5-triazine
  • Heteroaromatic compound
  • Urea
  • Isocyanate
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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 Solubility0.065 g/LALOGPS
logP2.98ALOGPS
logP3.39ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area149.22 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity129.66 m³·mol⁻¹ChemAxon
Polarizability55.43 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
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, Positivesplash10-004i-0000920000-cd28d872dc8d0bd78396Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06u2-0104900000-8a9f929dac9f4d4a3ed6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f89-2309700000-366caaaf13ac9c82e7ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1002290000-fa5dae001d93808a5ec3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6x-9004230000-1a2ba0c23b586ab71ff9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001l-4921000000-3a14d90f2603285a6bdbSpectrum
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 ID59098
PubChem Compound ID77411
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11836021