InChI=1/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)

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Search term: melamine
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Inherent Properties, Identifiers and References

ChemSpider ID:	7667
Empirical Formula:	C₃H₆N₆
Molecular Weight:	126.1199
Nominal Mass:	126 Da
Average Mass:	126.1199 Da
Monoisotopic Mass:	126.065394 Da

Systematic Name:

1,3,5-triazine-2,4,6-triamine

SMILES:

n1c(nc(nc1N)N)N

InChI:

InChI=1/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)

InChIKey:

JDSHMPZPIAZGSV-UHFFFAOYAF

Std. InChI:

InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)

Std. InChIKey:

JDSHMPZPIAZGSV-UHFFFAOYSA-N

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Wikipedia Article(s)

Melamine () is an organic base and a trimer of cyanamide, with a 1,3,5-triazine skeleton. Like cyanamide, it contains 66% nitrogen by mass and, if mixed with resins, has fire retardant properties due to its release of nitrogen gas when burned or charred, and has several other industrial uses. Melamine is also a metabolite of cyromazine, a pesticide. It is formed in the body of mammals who have ingested cyromazine.Report on cyromazine of the European Medicines Agency It has been reported that cyromazine can also be converted to melamine in plants.FAO report on cyromazine">FAO report on cyromazine Melamine combines with cyanuric acid to form melamine cyanurate, which has been implicated as a contaminant in Chinese exported proteins. Read more... or Edit at Wikipedia...

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Supplemental Information

Links & References

Huang Guangming. High-throughput trace melamine analysis in complex mixtures, Chemical Communications, 2009

[DOI: 10.1039/b818059h]

Zhu Liang. Rapid detection of melamine in untreated milk and wheat gluten by ultrasound-assisted extractive electrospray ionization mass spectrometry (EESI-MS), Chemical Communications, 2009

[DOI: 10.1039/b818541g]

User Data

experimental physchem properties

Melting Point: ca 350 dec.

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: 345

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: sublimes

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Specific Gravity: 1.573

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

miscellaneous

Appearance: white crystalline powder

Visual appearance of the given substance.

Stability: Stable. Incompatible with strong acids, strong oxidizing agents.Nonflammable.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: ORL-RAT LD50 3248 mg kg-1, ORL-MUS LD50 3296 mg kg-1, SKN-RBT LD50 > 1000 mg kg-1, IPR-MUS LD50 800 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: WARNING: Irreversible damage risk, protect skin/eyes/lungs.

See Chemical Safety

Safety: Safety glasses, gloves, good ventilation.

See Chemical Safety

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1,3,5-triazine-2,4,6(1H,3H,5H)-triimine

1,3,5-Triazine-2,4,6-triamine

melamin

1,3, 5-Triazine-2,4,6-triamine

1,3,5-Triazin-2,4,6-triamin

1,3,5-triazine-2,4,6(1H,3H,5H)triime

1,3,5-triazine-2,4,6(1H,3H,5H)triimine

108-78-1 [RN]

124341 [Beilstein]

130392-03-9 [RN]

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Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

ACD/Labs Predicted Properties

ACD/LogP:	-1.37	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	-1.76	ACD/LogD (pH 7.4):	-1.38
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1.75	ACD/KOC (pH 7.4):	4.21
#H bond acceptors:	6	#H bond donors:	6
#Freely Rotating Bonds:	0	Polar Surface Area:	48.39 Å²
Index of Refraction:	1.826	Molar Refractivity:	33.23 cm³
Molar Volume:	75.9 cm³	Polarizability:	13.17 10^-24cm³
Surface Tension:	153.2 dyne/cm	Density:	1.66 g/cm³
Flash Point:	325.3 °C	Enthalpy of Vaporization:	83.94 kJ/mol
Boiling Point:	557.5 °C at 760 mmHg	Vapour Pressure:	1.82E-12 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.38
    Log Kow (Exper. database match) =  -1.37
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.93E-008  (Modified Grain method)
    MP  (exp database):  345 dec deg C
    VP  (exp database):  3.59E-10 mm Hg at 20 deg C
    Subcooled liquid VP: 5.25E-007 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.37 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3240 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1040.5 mg/L
    Wat Sol (Exper. database match) =  3240.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)
       Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-013  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.84E-14  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.482E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.37  (exp database)
  Log Kaw used:  -12.124  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0042
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2697  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0193
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0756
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7E-005 Pa (5.25E-007 mm Hg)
  Log Koa (Koawin est  ): 10.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0429 
       Octanol/air (Koa) model:  0.0139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.608 
       Mackay model           :  0.774 
       Octanol/air (Koa) model:  0.527 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6596 E-12 cm3/molecule-sec
      Half-Life =    16.216 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.691 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.79
      Log Koc:  1.318 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.37 (expkow database)

 Volatilization from Water:
    Henry LC:  1.84E-014 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.573E+010  hours   (1.489E+009 days)
    Half-Life from Model Lake : 3.898E+011  hours   (1.624E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.8e-007        389          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 6, 0, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 6, 0, 0, 3, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	1.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	1.00
Kinases	SRC, tyrosine kinase SRC	2src	1.00
Other Enzymes	ALR2, aldose reductase	1ah3	1.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.99
Metalloenzymes	ADA, adenosine deaminase	1stw	0.99
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.99
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.97
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.97
Kinases	HSP90, human heat shock protein 90	1uy6	0.94
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.90
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.84
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.78
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.69
Kinases	EGFr, epidermal growth factor receptor	1m17	0.46
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.16
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.06
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.03
Other Enzymes	NA, neuraminidase	1a4g	0.02
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.01
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Serine Proteases	Thrombin	1ba8	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00