ContaminantDB: Hexamethylmelamine

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:36:56 UTC

Update Date

2016-11-09 01:15:25 UTC

Accession Number

CHEM016556

Identification

Common Name

Hexamethylmelamine

Class

Small Molecule

Description

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4,6-Tris(dimethylamino)-1,3,5-triazine	ChEBI
2,4,6-Tris(dimethylamino)-S-triazine	ChEBI
Altretamina	ChEBI
Altretaminum	ChEBI
Hexalen	ChEBI
Hexastat	ChEBI
HMM	ChEBI
HEXAMETHYLMELAMINE	HMDB
HTM	HMDB
HXM	HMDB
Bellon brand OF altretamine	HMDB
Chiesi brand OF altretamine	HMDB
MGI pharma brand OF altretamine	HMDB
Rhône poulenc rorer brand OF altretamine	HMDB
Altretamine bellon brand	HMDB
Altretamine chiesi brand	HMDB
Hexinawas	HMDB
Wassermann brand OF altretamine	HMDB
Hemel	HMDB
Altretamine wassermann brand	HMDB
Rhône-poulenc rorer brand OF altretamine	HMDB
Altretamine	ChEBI

Chemical Formula

C₉H₁₈N₆

Average Molecular Mass

210.279 g/mol

Monoisotopic Mass

210.159 g/mol

CAS Registry Number

645-05-6

IUPAC Name

N2,N2,N4,N4,N6,N6-hexamethyl-1,3,5-triazine-2,4,6-triamine

Traditional Name

altretamine

SMILES

CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C

InChI Identifier

InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3

InChI Key

UUVWYPNAQBNQJQ-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
N-aliphatic s-triazine
Aminotriazine
Amino-1,3,5-triazine
1,3,5-triazine
Triazine
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

triamino-1,3,5-triazine (CHEBI:24564 )

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	3.1 g/L	ALOGPS
logP	2.43	ALOGPS
logP	2.22	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Basic)	7.75	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	48.39 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	65.65 m³·mol⁻¹	ChemAxon
Polarizability	23.7 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-7790000000-e6026ce486911f432231	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-03dj-9781100000-4553bbbe9a30a0391bb4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-03di-3490000000-4af5631898604d2cec10	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-03dj-9781100000-4553bbbe9a30a0391bb4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-d69cd870b4294e5bc170	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0090000000-eab4cf11b3d7c71c506a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-1890000000-772056487934c472a76f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-72599b7d9a667dc24339	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0190000000-18a5954520aa78e7f71a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-0940000000-1d4df681882fc50a1202	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-a14cd1e86a35ad0351f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0090000000-517d269b99785ef1fe2a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udl-3900000000-7516b289587ed30b86d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-0434331ef81b820cb7f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0090000000-0434331ef81b820cb7f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ba-9100000000-f88e708bc1bf0a456d92	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
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