Melamine

Basic Info

FADB-China IDC0002
Substance NameMelmine
Substance Chinese Name三聚氰胺
Molecular NameMelamine
Molecular Chinese Name三聚氰胺
2D StructureNo image
CAS Number108-78-1
PubChem CID7955
FormulaC3H6N6
IUPAC Name1,3,5-triazine-2,4,6-triamine
InChI KeyJDSHMPZPIAZGSV-UHFFFAOYSA-N
InChIInChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)
Canonical SMILES

C1(=NC(=NC(=N1)N)N)N

Isomeric SMILES

C1(=NC(=NC(=N1)N)N)N

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesIncrease protein content
Molecular Synonyms
        
            MELAMINE
        
            1,3,5-Triazine-2,4,6-triamine
        
            108-78-1
        
            Cyanurotriamide
        
            Cyanurotriamine
        
            Isomelamine
        
            Theoharn
        
            Teoharn
        
            Triaminotriazine
        
            Cyanuramide
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight126.12
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Complexity63.3
Monoisotopic Mass126.06539422
Exact Mass126.06539422
XLogP-1.4
Formal Charge0
Heavy Atom Count9
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.8805
Human Intestinal AbsorptionHIA+0.9592
Caco-2 PermeabilityCaco2+0.6815
P-glycoprotein SubstrateNon-substrate0.8019
P-glycoprotein InhibitorNon-inhibitor0.9809
Non-inhibitor0.9741
Renal Organic Cation TransporterNon-inhibitor0.8408
Distribution
Subcellular localizationLysosome0.5821
Metabolism
CYP450 2C9 SubstrateNon-substrate0.9000
CYP450 2D6 SubstrateNon-substrate0.8405
CYP450 3A4 SubstrateNon-substrate0.8372
CYP450 1A2 InhibitorNon-inhibitor0.7989
CYP450 2C9 InhibitorNon-inhibitor0.9769
CYP450 2D6 InhibitorNon-inhibitor0.9847
CYP450 2C19 InhibitorNon-inhibitor0.9654
CYP450 3A4 InhibitorNon-inhibitor0.9658
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9540
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9415
Non-inhibitor0.9336
AMES ToxicityNon AMES toxic0.9133
CarcinogensNon-carcinogens0.9202
Fish ToxicityLow FHMT0.9670
Tetrahymena Pyriformis ToxicityLow TPT0.7045
Honey Bee ToxicityLow HBT0.7980
BiodegradationNot ready biodegradable0.9289
Acute Oral ToxicityIII0.8086
Carcinogenicity (Three-class)Non-required0.5291

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.1392LogS
Caco-2 Permeability1.3097LogPapp, cm/s
Rat Acute Toxicity1.6321LD50, mol/kg
Fish Toxicity2.9249pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6563pIGC50, ug/L

Potential Illegal Additives

ID Structure Name Source PubChem Link


No Image

Melamine Formaldehyde		 

FRCD

Link


No Image

1,3,5-Triazine-2,4,6-triamine, polymer with formaldehyde, hydrochloride		 

HPV EPA Chemicals

Link


No Image

Formaldehyde; 1,3,5-Triazine-2,4,6-Triamine; Urea		 

FRCD

Link

References

TitleDOI/PubMed/ISSN
Occurrence of Melamine and Its Derivatives in Breast Milk from the United States and Its Implications for Exposure in Infants. 31180207
Simple and Label-Free Fluorescent Detection of Melamine Based on Melamine⁻Thymine Recognition. 30200586
Bio-polyphenols promoted green synthesis of silver nanoparticles for facile and ultra-sensitive colorimetric detection of melamine in milk. 30173011
Adverse child health impacts resulting from food adulterations in the Greater China Region. 28466508
Detection of melamine adulteration in milk by near-infrared spectroscopy and one-class partial least squares. 27816741
List of non-edible substances that may be illegally added in food (first batch)
Occurrence of Melamine and Its Derivatives in Breast Milk from the United States and Its Implications for Exposure in Infants.
Review on Nanomaterial-Based Melamine Detection