Altox

Database / API & reference standards

API & reference standards

Taurine

Taurine is listed in the API and reference-standard collection under CAS 107-35-7. Its represented structure has formula C2H7NO3S and a calculated molecular weight of 125.15 g/mol.

2D chemical structure

N H 2 S O O H O

Chemical identity

Catalog name
Taurine
Common name
Taurine
Chemical name
2-aminoethanesulfonic acid
CAS
107-35-7
SMILES
NCCS(=O)(=O)O
InChI
InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
InChIKey
XOAAWQZATWQOTB-UHFFFAOYSA-N
Associated API
Taurine

Record ID: A1442bf2a908f

Computed properties

C2H7NO3S Molecular formula
125.149 g/molMolecular weight
125.0147 DaMonoisotopic exact mass
80.39 ŲTopological polar surface area
-1.1671 Calculated LogP (Wildman–Crippen)
25.47 cm³/molMolar refractivity (Wildman–Crippen)
3 countHydrogen-bond acceptors
2 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 1 2 3 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O S 0 2 4 6 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight125.1492.53
Calculated LogP (Wildman–Crippen)-1.16716.76
Topological polar surface area80.3958.04
Hydrogen-bond acceptors333.13
Hydrogen-bond donors264.87
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC2H7NO3Sdimensionless
Molecular weight125.149g/mol
Monoisotopic exact mass125.0147Da
Topological polar surface area80.39Ų
Calculated LogP (Wildman–Crippen)-1.1671dimensionless
Molar refractivity (Wildman–Crippen)25.47cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors2count
Rotatable bonds (strict)2count
Heavy atoms7count
Heteroatoms5count
Rings0count
Aromatic rings0count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms1fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area42.0727Ų
Valence electrons44count
Radical electrons0count
Bertz complexity125.8703index
Balaban J3.6022index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Taurine

PDE, HBEL and impurity assessment for Taurine

For a substance-specific assessment, request a PDE report for Taurine or explore HBEL derivation for Taurine. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Taurine and qualification of impurities related to Taurine.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

Discuss an assessment for Taurine

Explore Altox services and software through the Altox Pharma-Hub.