Standard Compound Records

Database Entry: cq_05422

2D-Structure

3D-Structure

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Basic Information

Name:Melamine;2,4,6-Triamino-1,3,5-triazine
Synonyms:Melamine;2,4,6-Triamino-1,3,5-triazine;1,3,5-Triazine-2,4,6(1H,3H,5H)-triimine;1,3,5-Triazine-2,4,6-triamine;108-78-1;130392-03-9;169314-62-9;2,4,6-Triamino-s-triazine;2,4,6-Triaminotriazine;4-26-00-01253 (Beilstein Handbook Reference);41583-09-9;504-18-7;62572-83-2;65544-34-5;67757-43-1;67797-68-6;68379-55-5;70371-19-6;94977-27-2;ADK Stab ZS 27;AI3-14883;Aero;BRN 0124341;CCRIS 373;Cyanuramide;Cyanuric triamide;Cyanurotriamide;Cyanurotriamine;DG 002;DG 002 (amine);EINECS 203-615-4;HSDB 2648;Hicophor PR;Isomelamine;MELAMINE;Mark ZS 27;NCI-C50715;NSC 2130;Pluragard;Pluragard C 133;Spinflam ML 94M;Teoharn;Theoharn;Triaminotriazine;Virset 656-4;Yukamelamine;ZS 27;s-Triazine, 2,4,6-triamino-;s-Triazinetriamine;1,3,5-triazine-2,4,6-triamine;1,3,5-triazine-2,4,6(1H,3H,5H)triimine;2,4,6-triamino sym-triazine;Cymel;s-triaminotriazine
Molecular Weight:126.11994
Formula:C3H6N6
CAS:108-78-1;130392-03-9;169314-62-9;41583-09-9;504-18-7;62572-83-2;65544-34-5;67757-43-1;67797-68-6;68379-55-5;70371-19-6;94977-27-2
Isomeric SMILES:C1(=NC(=NC(=N1)N)N)N
Canonical SMILES:C1(=NC(=NC(=N1)N)N)N
InChI:InChI=1/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)
Experimental Water Solubility:3240 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:17.81 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.37 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-0.69 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C08737
PubChem SID:151067
PubChem CID:7955
ChemIDplus:000108781
CHEBI:27915
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-7398|
UM-BBD ID:|c0258|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C413410,7,811179.0N_AN_AN_A
2C414411,7,921179.0N_AN_AN_A
3C415412,8,931179.0N_AN_AN_A
4N10313,1,244N_AN_AN_AN_A
5N11314,3,454N_AN_AN_AN_A
6N12315,5,664N_AN_AN_AN_A
7N7213,1477N_AN_AN_AN_A
8N8213,1587N_AN_AN_AN_A
9N9214,1597N_AN_AN_AN_A
10H1110N_AN_A6.59N_AN_AN_A
11H2110N_AN_A6.59N_AN_AN_A
12H3111N_AN_A6.59N_AN_AN_A
13H4111N_AN_A6.59N_AN_AN_A
14H5112N_AN_A6.59N_AN_AN_A
15H6112N_AN_A6.59N_AN_AN_A

Mass Spectra related

C12N14 Mass data:126.065394224
C13N14 Mass data:129.075458737
C12N15 Mass data:132.047603583
C13N15 Mass data:135.057668096

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 5 J6
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: