Oxonic Acid

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Oxonic Acid are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Oxonic Acid?

The molecule Oxonic Acid presents a molecular formula of C18H19Cl2NO4 and its IUPAC name is 4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid.

Oxonic acid is a molecule that consists of one oxygen atom and two nitrogen atoms. It is a colorless, odorless, and tasteless compound that is soluble in water. Oxonic acid is used in the manufacture of explosives, as a bleach, and as a rust remover. It is also used in the treatment of certain medical conditions..

3D structure

Cartesian coordinates

Geometry of Oxonic Acid in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Oxonic Acid RZTAMFZIAATZDJ-HNNXBMFYSA-N chemical compound 2D structure molecule svg
Oxonic Acid

 

Molecule descriptors

 
IUPAC name4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid
InChI codeInChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3/t15-/m0/s1
InChI KeyRZTAMFZIAATZDJ-HNNXBMFYSA-N
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • 1,3,5-Triazine-2-carboxylic acid, 1,4,5,6-tetrahydro-4,6-dioxo-
  • 1,3,5-Triazine-2-carboxylicacid,1,4,5,6-tetrahydro-4,6-dioxo-
  • 1,4,5,6-tetrahydro-4,6-dioxo-1,3,5-triazine-2-carboxylic acid
  • 1,4,5,6-tetrahydro-4,6-dioxo-s-triazine-2-carboxylic acid
  • 4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylic acid
  • 4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylicacid
  • 4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid
  • 5-azaorotic acid
  • 5VT6420TIG
  • 937-13-3
  • AM84784
  • Allantoxanic acid
  • BCP32168
  • DB-079670
  • DB03209
  • FT-0707227
  • NCIOpen2_000442
  • OXC
  • Oteracil
  • Oteracil pound>>5-Azaorotic acid pound>>4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylic acid
  • Oxonate
  • Oxonic Acid
  • Oxonsaure
  • Q22075725
  • S-TRIAZINE-2,4-DIONE-6-CARBOXYLIC ACID
  • SB73387
  • dihydroxy-1,3,5-triazine-2-carboxylic acid
  • oxonic-acid

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC13514753
  • UNII-5VT6420TIG
  • AKOS006272679
  • DTXSID9048358
  • CHEMBL181932
  • CHEBI:30863
  • SCHEMBL464773

Physico-Chemical properties

IUPAC name4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid
Molecular formulaC18H19Cl2NO4
Molecular weight384.254
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity100.53
LogP4.3
Topological polar surface area64.6

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.