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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105800
CHEMBL2105800
Compound Name TRITIATED WATER
ChEMBL Synonyms WATER, TRITIATED | TRITIOTOPE | TRITIATED WATER
Max Phase 0
Trade Names
Molecular Formula OT2

Additional synonyms for CHEMBL2105800 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [3H]O[3H]
Standard InChI InChI=1S/H2O/h1H2/i/hT2
Standard InChI Key XLYOFNOQVPJJNP-PWCQTSIFSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL2105800

Molecule Features

CHEMBL2105800 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

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
18 18.0106 -0.21 0 31.5 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 1 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8 9.5 .04 -1.97 0 1 0.39

Structural Alerts

There are no structural alerts for CHEMBL2105800

Compound Cross References

ChemSpider ChemSpider:XLYOFNOQVPJJNP-PWCQTSIFSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105800



ACToR 14940-65-9
ChEBI 29374
Nikkaji J298.851H
PubChem 104752
PubChem: Thomson Pharma 16213724
SureChEMBL SCHEMBL57023

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