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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2022-09-09 19:58:43 UTC

Update Date

2022-09-22 18:34:43 UTC

HMDB ID

HMDB0341252

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,4,6-Triallyloxy-1,3,5-triazine

Description

tris(prop-2-en-1-yloxy)-1,3,5-triazine belongs to the class of organic compounds known as alkoxy-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with an alkoxy group. tris(prop-2-en-1-yloxy)-1,3,5-triazine is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

  Mrv1572004221604012D          

 18 18  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341252

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CCOC1=NC(OCC=C)=NC(OCC=C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N3O3/c1-4-7-16-10-13-11(17-8-5-2)15-12(14-10)18-9-6-3/h4-6H,1-3,7-9H2

> <INCHI_KEY>
BJELTSYBAHKXRW-UHFFFAOYSA-N

> <FORMULA>
C12H15N3O3

> <MOLECULAR_WEIGHT>
249.27

> <EXACT_MASS>
249.111341355

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.955029775106027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tris(prop-2-en-1-yloxy)-1,3,5-triazine

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
3.6128257559999994

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2597460722687823

> <JCHEM_POLAR_SURFACE_AREA>
66.36000000000001

> <JCHEM_REFRACTIVITY>
69.23730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(prop-2-en-1-yloxy)-1,3,5-triazine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   16                                                       
CONECT    8    5   17                                                       
CONECT    9    6   18                                                       
CONECT   10   13   14   16                                                  
CONECT   11   13   15   17                                                  
CONECT   12   14   15   18                                                  
CONECT   13   10   11                                                       
CONECT   14   10   12                                                       
CONECT   15   11   12                                                       
CONECT   16    7   10                                                       
CONECT   17    8   11                                                       
CONECT   18    9   12                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Triallyl cyanuric acid	Generator
2,4,6-Tris(allyloxy)-1,3,5-triazine	MeSH

Chemical Formula

C₁₂H₁₅N₃O₃

Average Molecular Weight

249.27

Monoisotopic Molecular Weight

249.111341355

IUPAC Name

tris(prop-2-en-1-yloxy)-1,3,5-triazine

Traditional Name

tris(prop-2-en-1-yloxy)-1,3,5-triazine

CAS Registry Number

Not Available

SMILES

C=CCOC1=NC(OCC=C)=NC(OCC=C)=N1

InChI Identifier

InChI=1S/C12H15N3O3/c1-4-7-16-10-13-11(17-8-5-2)15-12(14-10)18-9-6-3/h4-6H,1-3,7-9H2

InChI Key

BJELTSYBAHKXRW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkoxy-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with an alkoxy group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

1,3,5-triazines

Direct Parent

Alkoxy-S-triazines

Alternative Parents

Substituents

Alkoxy-s-triazine
Alkyl aryl ether
Heteroaromatic compound
Azacycle
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.39	ALOGPS
logP	3.61	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.36 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	69.24 m³·mol⁻¹	ChemAxon
Polarizability	25.96 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Triallyloxy-1,3,5-triazine 10V, Positive-QTOF	splash10-0udi-1090000000-fdb1c953bd8886a49bee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Triallyloxy-1,3,5-triazine 20V, Positive-QTOF	splash10-0006-9220000000-b7a1d24293e61e200270	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Triallyloxy-1,3,5-triazine 40V, Positive-QTOF	splash10-0006-9510000000-ac2f48e7c09b09bc9d26	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Triallyloxy-1,3,5-triazine 10V, Negative-QTOF	splash10-0002-2390000000-b0dc95bb29d1adc26084	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Triallyloxy-1,3,5-triazine 20V, Negative-QTOF	splash10-001i-9020000000-733c57e90ef04dfd2bad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Triallyloxy-1,3,5-triazine 40V, Negative-QTOF	splash10-000x-9000000000-bd03fad25cdd83a983f0	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7555

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920 ]

Showing metabocard for 2,4,6-Triallyloxy-1,3,5-triazine (HMDB0341252)

MOL for HMDB0341252 (2,4,6-Triallyloxy-1,3,5-triazine)

3D MOL for HMDB0341252 (2,4,6-Triallyloxy-1,3,5-triazine)

3D SDF for HMDB0341252 (2,4,6-Triallyloxy-1,3,5-triazine)

3D-SDF for HMDB0341252 (2,4,6-Triallyloxy-1,3,5-triazine)

PDB for HMDB0341252 (2,4,6-Triallyloxy-1,3,5-triazine)

3D PDB for HMDB0341252 (2,4,6-Triallyloxy-1,3,5-triazine)

SMILES for HMDB0341252 (2,4,6-Triallyloxy-1,3,5-triazine)

INCHI for HMDB0341252 (2,4,6-Triallyloxy-1,3,5-triazine)

Structure for HMDB0341252 (2,4,6-Triallyloxy-1,3,5-triazine)

3D Structure for HMDB0341252 (2,4,6-Triallyloxy-1,3,5-triazine)

Predicted Kovats Retention Indices

MS/MS Spectra