ContaminantDB: 2,4,6-Tris(1-aziridinyl)-s-triazine

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

Record Information

Version

1.0

Creation Date

2016-05-20 16:10:21 UTC

Update Date

2016-11-09 01:15:18 UTC

Accession Number

CHEM016004

Identification

Common Name

2,4,6-Tris(1-aziridinyl)-<i>s</i>-triazine

Class

Small Molecule

Description

Contaminant Sources

IARC Carcinogens Group 3

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4,6-Tri(1-aziridinyl)-1,3,5-triazine	ChEBI
2,4,6-Tris(1-aziridinyl)-1,3,5-triazine	ChEBI
2,4,6-Tris(1-aziridinyl)-S-triazine	ChEBI
2,4,6-Tris(aziridin-1-yl)-1,3,5-triazine	ChEBI
TEM	ChEBI
Triethylenemelamine	ChEBI
Trisaziridinyltriazine	ChEBI
2,4,6-Triethylimino-1,3,5-triazine	MeSH
Melamine, triethylene	MeSH
Tretamine	MeSH
Triethylene melamine	MeSH

Chemical Formula

C₉H₁₂N₆

Average Molecular Mass

204.237 g/mol

Monoisotopic Mass

204.112 g/mol

CAS Registry Number

51-18-3

IUPAC Name

tris(aziridin-1-yl)-1,3,5-triazine

Traditional Name

triethylenemelamine

SMILES

C1CN1C1=NC(=NC(=N1)N1CC1)N1CC1

InChI Identifier

InChI=1S/C9H12N6/c1-2-13(1)7-10-8(14-3-4-14)12-9(11-7)15-5-6-15/h1-6H2

InChI Key

IUCJMVBFZDHPDX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylarylamines

Alternative Parents

Substituents

Dialkylarylamine
Aminotriazine
Amino-1,3,5-triazine
1,3,5-triazine
Triazine
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Aziridine
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

1,3,5-triazines (CHEBI:27919 )

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	10.1 g/L	ALOGPS
logP	1.08	ALOGPS
logP	1.7	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Basic)	7.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	47.93 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	59.74 m³·mol⁻¹	ChemAxon
Polarizability	21.07 Å³	ChemAxon
Number of Rings	4	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udl-9850000000-45216a053b2b87556885	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0090000000-b7efb51b8e9774e0c766	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1190000000-f5e44a9bec405784ad70	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0296-7900000000-892fa3a2c45b88f8e1f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-08dfbdfba72e42edef0d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-2490000000-2feabbcd3b14b8520433	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-070t-2900000000-63e8e1d580e56110ab40	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	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

HMDB0259195

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

C00013159

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Triethylenemelamine

Chemspider ID

5594

ChEBI ID

27919

PubChem Compound ID

Not Available

Kegg Compound ID

C07642

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2,4,6-Tris(1-aziridinyl)-<i>s</i>-triazine (CHEM016004)

Structure for CHEM016004: 2,4,6-Tris(1-aziridinyl)-<i>s</i>-triazine