ContaminantDB: 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tri-2-propenyl-

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:57:13 UTC

Update Date

2016-11-09 01:13:55 UTC

Accession Number

CHEM009044

Identification

Common Name

1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tri-2-propenyl-

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
TRIALLYL isocyanuric acid	Generator
1,3,5-Triallyl isocyanurate	MeSH
Triallyl isocyanurate	MeSH

Chemical Formula

C₁₂H₁₅N₃O₃

Average Molecular Mass

249.270 g/mol

Monoisotopic Mass

249.111 g/mol

CAS Registry Number

1025-15-6

IUPAC Name

tris(prop-2-en-1-yl)-1,3,5-triazinane-2,4,6-trione

Traditional Name

tris(prop-2-en-1-yl)-1,3,5-triazinane-2,4,6-trione

SMILES

C=CCN1C(=O)N(CC=C)C(=O)N(CC=C)C1=O

InChI Identifier

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

InChI Key

KOMNUTZXSVSERR-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

Triazinones

Direct Parent

Triazinones

Alternative Parents

Substituents

Triazinone
1,3,5-triazine
Heteroaromatic compound
Urea
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.54 g/L	ALOGPS
logP	1.36	ALOGPS
logP	1.83	ChemAxon
logS	-2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.93 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	66.91 m³·mol⁻¹	ChemAxon
Polarizability	24.8 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0090000000-6c34500a166e27cfae4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f89-9460000000-201d367e568fb4c3e56b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9400000000-7576007dceb72d4c0ba6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0190000000-23bc4921e4d25456081d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052b-1290000000-f19d3945b5630e959153	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9300000000-d8568312626a40043f0e	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

13931

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tri-2-propenyl- (CHEM009044)

Structure for CHEM009044: 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tri-2-propenyl-