Taurine

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

What is the Taurine?

The molecule Taurine presents a molecular formula of C2H7NO3S and its IUPAC name is 2-aminoethanesulfonic acid.

Taurine is an amino acid derivative that belongs naturally in the body and is also present in a variety of foods such as meat, fish, and dairy products. It is a white, crystalline solid that is highly soluble in water and has a slightly sweet taste..

The chemical structure of taurine consists of a sulfonic acid group (-SO3H) attached to the amino group (-NH2) of the amino acid cysteine. Taurine is classified as a "conditional" amino acid, meaning that while it can be synthesized by the body under normal circumstances, certain conditions such as illness or deficiency may lead to a need for additional taurine from the diet..

Taurine has a number of important biological functions in the body. It is involved in the regulation of electrolyte balance, the formation of bile acids, and the modulation of neurotransmitter activity. It has also been shown to have antioxidant properties, meaning it can protect cells from damage caused by reactive oxygen species..

Taurine is commonly used as a dietary supplement, particularly in energy drinks. It is thought to help with muscle function and recovery, although more research is needed to fully understand its effects. Taurine has generally been considered safe, although some studies have suggested that high doses may have negative effects on the liver and reproductive system..

Summary

From all the above, this molecule is an important amino acid derivative that plays a variety of roles in the body. It belongs naturally in a variety of foods and is also available as a dietary supplement. While it has potential health benefits, more research is needed to fully understand its effects and potential risks..

3D structure

Cartesian coordinates

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

2D drawing

 

Taurine XOAAWQZATWQOTB-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Taurine

 

Molecule descriptors

 
IUPAC name2-aminoethanesulfonic acid
InChI codeInChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
InChI KeyXOAAWQZATWQOTB-UHFFFAOYSA-N
SMILESC(CS(=O)(=O)[O-])[NH3+]

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.

  • .beta.-Aminoethylsulfonic acid
  • 1-Aminoethane-2-sulfonate
  • 1-Aminoethane-2-sulfonic acid
  • 107-35-7
  • 1EQV5MLY3D
  • 2-AminoethanesulfonicAcid
  • 2-Aminoethylsulfonate
  • 2-Aminoethylsulfonic acid
  • 2-Sulfoethylamine
  • 2-amino-ethanesulfonic acid
  • 2-aminoethane sulfonic acid
  • 2-aminoethane-1-sulfonic acid
  • 2-aminoethanesulfonic acid
  • 2-aminoethanesulfonic acid.
  • 2-aminoethyl sulfonate
  • 2aminoethanesulfonic acid
  • A0295
  • AB00443712-07
  • AB00443712_09
  • AB00443712_10
  • AI3-18307
  • AM20080018
  • AS-13587
  • Aminoethanesulfonic acid
  • Aminoethylsulfonate
  • Aminoethylsulfonic acid (JAN)
  • B1846
  • BDBM50357220
  • C00245
  • CCG-205208
  • CCRIS 4721
  • D00047
  • D78121
  • DB01956
  • DSSTox_CID_1304
  • DSSTox_GSID_21304
  • DSSTox_RID_76069
  • EC 203-483-8
  • EU-0101134
  • Ethanesulfonic acid, 2-amino-
  • Ethanesulfonic acid, 2-amino- (9CI)
  • F2191-0280
  • FEMA No. 3813
  • FT-0611241
  • GTPL2379
  • HMS2093L13
  • HMS2233D19
  • HMS3263D09
  • HMS3370J18
  • HSDB 8167
  • HY-B0351
  • J-508042
  • L-Taurine
  • LP01134
  • Lopac-T-0625
  • Lopac0_001134
  • MFCD00008197
  • MLS000859681
  • MLS001332383
  • MLS001332384
  • NCGC00015997-01
  • NCGC00015997-02
  • NCGC00015997-03
  • NCGC00015997-04
  • NCGC00015997-05
  • NCGC00015997-06
  • NCGC00015997-07
  • NCGC00015997-08
  • NCGC00015997-10
  • NCGC00015997-20
  • NCGC00024497-01
  • NCGC00024497-02
  • NCGC00024497-03
  • NCGC00024497-04
  • NCGC00024497-05
  • NCGC00260069-01
  • NCGC00261819-01
  • NCI-C60606
  • NCI60_002814
  • NSC 32428
  • NSC-32428
  • NSC-759150
  • NSC32428
  • NSC759150
  • O-Due
  • Pharmakon1600-01505463
  • Q207051
  • RKL10149
  • SBI-0051101.P002
  • SDCCGSBI-0051101.P003
  • SMR000326743
  • SR-01000076144
  • SR-01000076144-1
  • SR-01000076144-3
  • SR-01000076144-5
  • STL197941
  • T 0625
  • T-130
  • Taukard
  • Taurate
  • Taurina
  • Taurine
  • Taurine (8CI)
  • Taurine (JP17/USP/INN)
  • Taurine Hydrochloride
  • Taurine, cell culture tested, meets USP testing specifications
  • Taurine,(S)
  • Taurine-[13C2]
  • Taurineold
  • Taurinum
  • Tocris-0209
  • WLN: Z2SWQ
  • Z1317839154
  • aminoethylsulfonic acid
  • b-Aminoethylsulfonate
  • b-Aminoethylsulfonic acid
  • beta-Aminoethylsulfonate
  • beta-Aminoethylsulfonic acid
  • bmse000120
  • bmse000805
  • bmse000863
  • s2008
  • taufon
  • tauphon
  • taurine
  • taurine; 2-aminoethanesulfonic acid

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC3809490
  • CAS-107-35-7
  • UNII-1EQV5MLY3D
  • AKOS005208848
  • DTXSID3021304
  • CHEMBL239243
  • CHEBI:15891
  • Tox21_110277
  • Tox21_202520
  • Tox21_501134
  • Tox21_110277_1
  • EINECS 203-483-8
  • SCHEMBL23068

Physico-Chemical properties

IUPAC name2-aminoethanesulfonic acid
Molecular formulaC2H7NO3S
Molecular weight125.15
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity24.4
LogP-4.1
Topological polar surface area93.2

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.