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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL239243
CHEMBL239243
Compound Name TAURINE
ChEMBL Synonyms AMINOETHYLSULFONIC ACID | TAURINE
Max Phase 3
Trade Names
Molecular Formula C2H7NO3S

Additional synonyms for CHEMBL239243 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCCS(=O)(=O)O
Standard InChI InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
Standard InChI Key XOAAWQZATWQOTB-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL239243

Molecule Features

CHEMBL239243 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication
BIPOLAR DISORDERD001714EFO:0000289BIPOLAR DISORDER2
HYPERTENSIOND006973EFO:0000537HYPERTENSION3
MENTAL DISORDERSD001523EFO:0000677MENTAL OR BEHAVIOURAL DISORDER2

Clinical Data

ClinicalTrials.gov TAURINE
The Cochrane Collaboration TAURINE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
125.2 125.0147 -1.24 2 88.77 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
.49 9.06 -2.77 -5.28 0 7 0.45

Structural Alerts

There are 4 structural alerts for CHEMBL239243. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XOAAWQZATWQOTB-UHFFFAOYSA-N
PubChem SID: 11111855 SID: 11113407 SID: 124881546 SID: 144203828 SID: 144209718 SID: 170465726 SID: 17389723 SID: 26751645 SID: 46500351 SID: 50104337 SID: 90924
Wikipedia Taurine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL239243



ACToR 107-35-7
BindingDB 50357220
ChEBI 507393 15891
DrugBank DB01956
DrugCentral 4486
eMolecules 475330
EPA CompTox Dashboard DTXSID3021304
FDA SRS 1EQV5MLY3D
Guide to Pharmacology 2379
Human Metabolome Database HMDB00251
IBM Patent System FD6C38DCAB6C565EE3A44B4BC7B3860C
KEGG Ligand C00245
Mcule MCULE-6041857208
MolPort MolPort-000-006-300
Nikkaji J5.056C
NMRShiftDB 20107083
PDBe TAU
PharmGKB PA451590
PubChem 1123 4068592
PubChem: Thomson Pharma 15146560
Recon taur
Selleck Taurine
SureChEMBL SCHEMBL23068
ZINC ZINC03809490

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/XOAAWQZATWQOTB-UHFFFAOYSA-N spacer
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