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Showing metabocard for Cyanuric acid (HMDB0041861)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:44:31 UTC
Update Date2023-02-21 17:29:00 UTC
HMDB IDHMDB0041861
Secondary Accession Numbers
  • HMDB41861
Metabolite Identification
Common NameCyanuric acid
DescriptionBecause of their trifunctionality, CYA is a precursor to crosslinking agents, especially for polyurethane resins. Cyanuric acid or 1,3,5-triazine-2,4,6-triol is a chemical compound with the formula (CNOH)3. Like many industrially useful chemicals, this triazine has many synonyms. This white, odorless solid finds use as a precursor or a component of bleaches, disinfectants, and herbicides. In 1997, worldwide production was 160 million kilograms.
Structure
Data?1677000540
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041861 (Cyanuric acid)

  Mrv0541 02241205362D          

  9  9  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
M  END
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3D MOL for HMDB0041861 (Cyanuric acid)

HMDB0041861
     RDKit          3D
Cyanuric acid
 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.0065    2.6030   -0.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    1.2392   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1872    0.5509   -0.4384 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472   -0.7557   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329   -1.4783   -0.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -1.3419    0.2719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -0.6867    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444   -1.3469    0.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    0.6195    0.0301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611    3.0421   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451   -1.1002   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465   -1.3449    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
  1 10  1  0
  5 11  1  0
  8 12  1  0
M  END
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3D SDF for HMDB0041861 (Cyanuric acid)

  Mrv0541 02241205362D          

  9  9  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041861

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=NC(O)=NC(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)

> <INCHI_KEY>
ZFSLODLOARCGLH-UHFFFAOYSA-N

> <FORMULA>
C3H3N3O3

> <MOLECULAR_WEIGHT>
129.0742

> <EXACT_MASS>
129.017440977

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
9.944944845518409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-triazine-2,4,6-triol

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
0.9813941179999996

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.5770742746932

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.585399857599562

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7919133538166285

> <JCHEM_POLAR_SURFACE_AREA>
99.36000000000001

> <JCHEM_REFRACTIVITY>
28.3023

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanuric acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0041861 (Cyanuric acid)

HMDB0041861
     RDKit          3D
Cyanuric acid
 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.0065    2.6030   -0.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    1.2392   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1872    0.5509   -0.4384 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472   -0.7557   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329   -1.4783   -0.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -1.3419    0.2719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -0.6867    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444   -1.3469    0.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    0.6195    0.0301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611    3.0421   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451   -1.1002   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465   -1.3449    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
  1 10  1  0
  5 11  1  0
  8 12  1  0
M  END
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PDB for HMDB0041861 (Cyanuric acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    2                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0041861 (Cyanuric acid)

COMPND    HMDB0041861
HETATM    1  O1  UNL     1      -0.007   2.603  -0.704  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.012   1.239  -0.363  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.187   0.551  -0.438  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.247  -0.756  -0.120  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.433  -1.478  -0.189  1.00  0.00           O  
HETATM    6  N2  UNL     1       0.103  -1.342   0.272  1.00  0.00           N  
HETATM    7  C3  UNL     1      -1.073  -0.687   0.356  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.244  -1.347   0.773  1.00  0.00           O  
HETATM    9  N3  UNL     1      -1.096   0.619   0.030  1.00  0.00           N  
HETATM   10  H1  UNL     1      -0.861   3.042  -1.015  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.345  -1.100  -0.062  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.046  -1.345   0.165  1.00  0.00           H  
CONECT    1    2   10
CONECT    2    3    3    9
CONECT    3    4
CONECT    4    5    6    6
CONECT    5   11
CONECT    6    7
CONECT    7    8    9    9
CONECT    8   12
END
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SMILES for HMDB0041861 (Cyanuric acid)

OC1=NC(O)=NC(O)=N1
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INCHI for HMDB0041861 (Cyanuric acid)

InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC3H3N3O3
Average Molecular Weight129.0742
Monoisotopic Molecular Weight129.017440977
IUPAC Name1,3,5-triazine-2,4,6-triol
Traditional Namecyanuric acid
CAS Registry Number108-80-5
SMILES
OC1=NC(O)=NC(O)=N1
InChI Identifier
InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)
InChI KeyZFSLODLOARCGLH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3,5-triazines. 1,3,5-Triazines are compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 3, and 5.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazines
Sub Class1,3,5-triazines
Direct Parent1,3,5-triazines
Alternative Parents
Substituents
  • 1,3,5-triazine
  • Heteroaromatic compound
  • Azacycle
  • Polyol
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point360 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID7668
KEGG Compound IDC06554
BioCyc IDCYANURIC-ACID
BiGG IDNot Available
Wikipedia LinkCyanuric acid
METLIN IDNot Available
PubChem Compound7956
PDB IDNot Available
ChEBI ID17696
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1232211
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available