1,3,5-tris(3,5-dicyclohexyl-4-hydroxybenzyl)perhydro-1,3,5-triazine-2,4,6-trione (CHEM044791)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:34:37 UTC
Update Date2016-11-09 01:23:13 UTC
Accession NumberCHEM044791
Identification
Common Name1,3,5-tris(3,5-dicyclohexyl-4-hydroxybenzyl)perhydro-1,3,5-triazine-2,4,6-trione
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC60H81N3O6
Average Molecular Mass940.323 g/mol
Monoisotopic Mass939.613 g/mol
CAS Registry NumberNot Available
IUPAC Nametris[(3,5-dicyclohexyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
Traditional Nametris[(3,5-dicyclohexyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
SMILESOC1=C(C=C(CN2C(=O)N(CC3=CC(C4CCCCC4)=C(O)C(=C3)C3CCCCC3)C(=O)N(CC3=CC(C4CCCCC4)=C(O)C(=C3)C3CCCCC3)C2=O)C=C1C1CCCCC1)C1CCCCC1
InChI IdentifierInChI=1S/C60H81N3O6/c64-55-49(43-19-7-1-8-20-43)31-40(32-50(55)44-21-9-2-10-22-44)37-61-58(67)62(38-41-33-51(45-23-11-3-12-24-45)56(65)52(34-41)46-25-13-4-14-26-46)60(69)63(59(61)68)39-42-35-53(47-27-15-5-16-28-47)57(66)54(36-42)48-29-17-6-18-30-48/h31-36,43-48,64-66H,1-30,37-39H2
InChI KeyPKYNGKRCTDKWSY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cyclohexylphenols. Cyclohexylphenols are compounds containing a cyclohexane lined to a phenol group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassCyclohexylphenols
Direct ParentCyclohexylphenols
Alternative Parents
Substituents
  • Cyclohexylphenol
  • Phenol
  • Triazinone
  • Triazine
  • 1,3,5-triazine
  • Heteroaromatic compound
  • Urea
  • Organoheterocyclic compound
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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 Solubility9.9e-05 g/LALOGPS
logP8.8ALOGPS
logP16.59ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)9.92ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area121.62 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity276.35 m³·mol⁻¹ChemAxon
Polarizability111.06 ųChemAxon
Number of Rings10ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000009-079112ac532a27a52cccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03km-5096055068-88abd96940c46eb192daSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-4090003033-ff90a3b0689c9cad841aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kr-0001005009-19b45ff9036eab08560eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-0012019007-720ea51b07f8b418dfebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0049010000-9da7d9af5c4da7b7725aSpectrum
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 ID23513090
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available