hexahydro-1,3,5-tris(1-oxoallyl)-1,3,5-triazine (CHEM045303)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:03:01 UTC
Update Date2016-11-09 01:23:19 UTC
Accession NumberCHEM045303
Identification
Common Namehexahydro-1,3,5-tris(1-oxoallyl)-1,3,5-triazine
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Triacryloylhexahydro-S-triazineMeSH
1,3,5-TriacryloylhexahydrotriazineMeSH
Hexahydro-1,3,5-triacryloyl-S-triazineMeSH
Hexahydro-1,3,5-tris(1-oxo-2-propenyl)-1,3,5-triazineMeSH
1,3,5-Triacryloylhexahydro-S-triazineMeSH
Chemical FormulaC12H15N3O3
Average Molecular Mass249.270 g/mol
Monoisotopic Mass249.111 g/mol
CAS Registry Number959-52-4
IUPAC Name1-[3,5-bis(prop-2-enoyl)-1,3,5-triazinan-1-yl]prop-2-en-1-one
Traditional Name1-[3,5-bis(prop-2-enoyl)-1,3,5-triazinan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CN(CN(C1)C(=O)C=C)C(=O)C=C
InChI IdentifierInChI=1S/C12H15N3O3/c1-4-10(16)13-7-14(11(17)5-2)9-15(8-13)12(18)6-3/h4-6H,1-3,7-9H2
InChI KeyFYBFGAFWCBMEDG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,3,5-triazinanes. These are triazinanes having three nitrogen ring atoms at the 1-, 3-, and 5- positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazinanes
Sub Class1,3,5-triazinanes
Direct Parent1,3,5-triazinanes
Alternative Parents
Substituents
  • 1,3,5-triazinane
  • Acrylic acid or derivatives
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • 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 Solubility6.18 g/LALOGPS
logP-0.38ALOGPS
logP0.34ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)-0.54ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area60.93 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity65.24 m³·mol⁻¹ChemAxon
Polarizability25.85 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, Positivesplash10-0f6t-0940000000-cbe4080b29480f25306dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0007-1900000000-8aae6a7525d471edbd56Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-0900000000-854645aa42e8a1abb322Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0290000000-81f73c91d8ee2646f1cdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-1910000000-04a2a06d0f31906df24bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000f-1900000000-b40b07ff587b48a1afbdSpectrum
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 ID70397
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available