Melamine

Details

• Internal ID: f542c765-7111-49ba-bb0a-4dee518e545e
• Taxonomy: Organoheterocyclic compounds > Triazines > 1,3,5-triazines
• IUPAC Name: 1,3,5-triazine-2,4,6-triamine
• SMILES (Canonical): C1(=NC(=NC(=N1)N)N)N
• SMILES (Isomeric): C1(=NC(=NC(=N1)N)N)N
• InChI: InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)
• InChI Key: JDSHMPZPIAZGSV-UHFFFAOYSA-N
• Popularity: 6,094 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃H₆N₆
• Molecular Weight: 126.12 g/mol
• Exact Mass: 126.06539422 g/mol
• Topological Polar Surface Area (TPSA): 117.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -1.38
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• 1,3,5-Triazine-2,4,6-triamine
• 108-78-1
• Cyanuramide
• Cyanurotriamide
• Cyanurotriamine
• Isomelamine
• Theoharn
• Teoharn
• Triaminotriazine
• Cyanuric triamide
• Hicophor PR
• s-Triazinetriamine
• Aero
• Pluragard
• Yukamelamine
• 2,4,6-Triamino-s-triazine
• Cymel
• Virset 656-4
• 2,4,6-Triamino-1,3,5-triazine
• Spinflam ML 94M
• Pluragard C 133
• 2,4,6-Triaminotriazine
• Mark ZS 27
• ADK Stab ZS 27
• DG 002 (amine)
• NCI-C50715
• Melamine Monomer
• s-triaminotriazine
• DTXSID6020802
• s-Triazine, 2,4,6-triamino-
• sym-Triaminotriazine
• ZS 27
• NSC 2130
• 1,3,5-Triazine-2,4,6(1H,3H,5H)-triimine
• CCRIS 373
• DG 002
• Cyanurtriamide
• 1246816-14-7
• HSDB 2648
• Melamine-13C3,15N3
• UNII-N3GP2YSD88
• EINECS 203-615-4
• N3GP2YSD88
• 2,4,6-triamino sym-triazine
• BRN 0124341
• CHEBI:27915
• AI3-14883
• NSC-2130
• DTXCID40802
• 1,3,5-triazine-2,4,6(1H,3H,5H)triimine
• EC 203-615-4
• Melamine 100 microg/mL in Water
• 4-26-00-01253 (Beilstein Handbook Reference)
• MELAMINE (IARC)
• MELAMINE [IARC]
• 1,3,5-Triazine-2,4,6-triamine (Melamine)
• Melamine 100 microg/mL in Acetonitrile/Water
• MELAMINE (USP-RS)
• MELAMINE [USP-RS]
• s-Triazine, 4,6-diamino-1,2-dihydro-2-imino-
• triamino-s-triazine
• Melamine, 99%
• METFORMIN HYDROCHLORIDE IMPURITY D (EP IMPURITY)
• METFORMIN HYDROCHLORIDE IMPURITY D [EP IMPURITY]
• melamin
• 1,3,5-Triazine-2,4,6-triamine; Metformin Hydrochloride Imp. D (EP); Melamine; Metformin Imp. D (EP); Metformin Hydrochloride Impurity D; Metformin Impurity D
• AX2
• CYANURTRIAMINE
• 2,6-Triaminotriazine
• CYMEL (Salt/Mix)
• MELAMINE [HSDB]
• MELAMINE [INCI]
• Metformin EP impurity D
• 2,4,6-Triamino-1,3,5-triazine Monomer
• MELAMINE [MI]
• 2,6-Triamino-s-triazine
• s-Triazine,4,6-triamino-
• SCHEMBL25853
• Melamine, analytical standard
• 5432-64-4
• BIDD:ER0287
• MA-1-H2O
• CHEMBL1231106
• SCHEMBL12192199
• 1,5-Triazine-2,4,6-triamine
• 2,6-Triamino-1,3,5-triazine
• NSC2130
• NSC8152
• HY-Y1117
• NSC-8152
• WLN: T6N CN ENJ BZ DZ FZ
• Tox21_200503
• 1,3,5-triazinane-2,4,6-triimine
• MFCD00006055
• s9212
• [1,3,5]triazine-2,4,6-triamine
• 1,3, 5-Triazine-2,4,6-triamine
• 2,4, 6-Triamino-1,3,5-triazine
• AKOS005448714
• CCG-266105
• NCGC00164014-01
• NCGC00164014-02
• NCGC00258057-01
• AC-34715
• CAS-108-78-1
• VS-00405
• 1,3,5-Triazine-2,4,6-triamine monomer
• Melamine 1.0 mg/ml in Dimethyl Sulfoxide
• CS-0016866
• FT-0609833
• FT-0670982
• FT-0670983
• Melamine; 1,3,5-Triazine-2,4,6-triamine
• T0337
• 1,5-Triazine-2,4,6(1H,3H,5H)-triimine
• EN300-71605
• 4,6-Diamino-1,2-dihydro-2-imino-S-Triazine
• C08737
• E76265
• Q212553
• J-002191
• 1,3,5-Triazine-2,4,6-triamine (ACD/Name 4.0)
• 2,4,6-Triamino-1,3,5-triazine, sym-Triaminotriazine
• Z1142688822
• Melamine, >=95.0% (HPLC), pharmaceutical impurity standard
• Melamine, United States Pharmacopeia (USP) Reference Standard
• Melamine, Pharmaceutical Secondary Standard; Certified Reference Material
• 2,4,6-triamino-1,3,5-triazine;melamine;1,3,5-triazine-2,4,6-triamine;[1,3,5]triazine-2,4,6-triamine;s-triazine, 4,6-diamino-1,2-dihydro-2-imino-;2,4,6-triamino-1,3,5-triazine melamine 1,3,5-triazine-2,4,6-triamine [1,3,5]triazine-2,4,6-triamine s-triazine, 4,6-diamino-1,2-dihydro-2-imino-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9675	96.75%
Caco-2	-	0.6328	63.28%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.8857	88.57%
Subcellular localzation	Lysosomes	0.5821	58.21%
OATP2B1 inhibitior	-	0.8738	87.38%
OATP1B1 inhibitior	+	0.9867	98.67%
OATP1B3 inhibitior	+	0.9536	95.36%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9482	94.82%
P-glycoprotein inhibitior	-	0.9891	98.91%
P-glycoprotein substrate	-	0.9879	98.79%
CYP3A4 substrate	-	0.8734	87.34%
CYP2C9 substrate	-	0.7957	79.57%
CYP2D6 substrate	-	0.8863	88.63%
CYP3A4 inhibition	-	0.9658	96.58%
CYP2C9 inhibition	-	0.9769	97.69%
CYP2C19 inhibition	-	0.9654	96.54%
CYP2D6 inhibition	-	0.9847	98.47%
CYP1A2 inhibition	-	0.7989	79.89%
CYP2C8 inhibition	-	0.9874	98.74%
CYP inhibitory promiscuity	-	0.9540	95.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5291	52.91%
Eye corrosion	-	0.9864	98.64%
Eye irritation	+	0.9798	97.98%
Skin irritation	-	0.6403	64.03%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7975	79.75%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.9000	90.00%
skin sensitisation	-	0.8633	86.33%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.7740	77.40%
Acute Oral Toxicity (c)	III	0.8086	80.86%
Estrogen receptor binding	-	0.9206	92.06%
Androgen receptor binding	-	0.9560	95.60%
Thyroid receptor binding	-	0.6163	61.63%
Glucocorticoid receptor binding	-	0.8661	86.61%
Aromatase binding	-	0.7245	72.45%
PPAR gamma	-	0.8500	85.00%
Honey bee toxicity	-	0.9292	92.92%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.8200	82.00%
Fish aquatic toxicity	-	0.9382	93.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL251	P29274	Adenosine A2a receptor	84.83%	94.40%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 7955
• LOTUS: LTS0218742
• wikiData: Q212553