ChemFOnt: Showing chemical card for Cyanuric acid (CFc000022703)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:15:08 UTC

Chemfont ID

CFc000022703

Molecule Identification

Common Name

Cyanuric acid

Definition

Because 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

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione	ChEBI
Isocyanursaeure	ChEBI
Isozyanursaeure	ChEBI
S-Triazine-2,4,6-trione	ChEBI
Cyanate	Generator
Cyanic acid	Generator
1,3,5-Triazin-2,4,6-triol	HMDB
1,3,5-Triazine-2,4, 6(1H,3H,5H)-trione	HMDB
1,3,5-Triazine-2,4,6-triol	HMDB
1,3,5-Triazine-2,4,6-triol (acd/name 4.0)	HMDB
2,4,6-Triazinetrione	HMDB
2,4,6-Trihydroxy-1,3,5-triazine	HMDB
2,4,6-Trihydroxy-S-triazine	HMDB
2,4,6-Trihydroxytriazine	HMDB
2,4,6-Trioxohexahydro-1,3,5-triazine	HMDB
5-Azabarbituric acid	HMDB
Cyanurate	HMDB
Cyanursaure	HMDB
Isocyanurate acid	HMDB
Isocyanuric acid	HMDB
Kyselina kyanurova	HMDB
Pseudocyanuric acid	HMDB
S-2,4,6-Triazinetriol	HMDB
S-Triazine-2,4,6(1H,3H,5H)-trione	HMDB
S-Triazine-2,4,6-triol	HMDB
S-Triazinetriol	HMDB
S-Triazinetrione	HMDB
Sym-triazine-2,4,6-triol	HMDB
Sym-triazinetriol	HMDB
Symclosene	HMDB
Triazine-2,4,6-triol	HMDB
Tricarbimide	HMDB
Trichloroisocyanuric acid	HMDB
Tricyanic acid	HMDB
Trihydroxycyanidine	HMDB
Zyanursaure	HMDB
Cyanuric acid, disodium salt	HMDB
Cyanuric acid, monosodium salt	HMDB
Cyanuric acid, sodium salt	HMDB
Cyanuric acid, trisodium salt	HMDB
Cyanuric acid, cupric ammonia (+2) salt	HMDB
Cyanuric acid, potassium salt	HMDB
Cyanuric acid, monopotassium salt	HMDB
Isocyanate	HMDB
Isocyanic acid	HMDB
Cyanuric acid	MeSH

Chemical Formula

C₃H₃N₃O₃

Average Molecular Weight

129.0742

Monoisotopic Molecular Weight

129.017440977

IUPAC Name

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

Traditional Name

cyanuric acid

CAS Registry Number

108-80-5

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 Key

ZFSLODLOARCGLH-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

1,3,5-triazines

Direct Parent

1,3,5-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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

heteroaryl hydroxy compound (CHEBI:38028 )
1,3,5-triazines (CHEBI:38028 )
an aromatic compound (CYANURIC-ACID )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0041861)
Extracellular (HMDB: HMDB0041861)

Source

Exogenous

Exogenous (HMDB: HMDB0041861)

Process

Not Available

Role

Biological role

Xenobiotic (HMDB: HMDB0041861)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	27.3 g/L	ALOGPS
logP	-0.53	ALOGPS
logP	0.98	ChemAxon
logS	-0.67	ALOGPS
pKa (Strongest Acidic)	13.59	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	99.36 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	28.3 m³·mol⁻¹	ChemAxon
Polarizability	9.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon