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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1098659
CHEMBL1098659
Compound Name WATER
ChEMBL Synonyms DEUTERIUM OXIDE | PURIFIED WATER | WATER O 15 | 15O | WATER | WATER, TRITIATED | STERILE WATER FOR IRRIGATION | 2H | TRITIOTOPE | 3H | WATER, PURIFIED | TRITIATED WATER | STERILE WATER FOR INJECTION | PUR-WASH
Max Phase 4 (Approved)
Trade Names PUR-WASH | TRITIOTOPE
Molecular Formula H2O

Additional synonyms for CHEMBL1098659 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O
Standard InChI InChI=1S/H2O/h1H2
Standard InChI Key XLYOFNOQVPJJNP-UHFFFAOYSA-N

Sources

  • Orange Book
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1098659

Molecule Features

CHEMBL1098659 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Over-The-Counter

Clinical Data

ClinicalTrials.gov WATER
The Cochrane Collaboration WATER

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
18 18.0106 -0.21 0 31.5 -


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
- - -1.38 -1.38 0 1 0.39

Structural Alerts

There are no structural alerts for CHEMBL1098659

Compound Cross References

ChemSpider ChemSpider:XLYOFNOQVPJJNP-UHFFFAOYSA-N
DailyMed purified water sterile water for irrigation
Wikipedia Properties_of_water

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1098659



ACToR 14314-42-2 17778-80-2 7732-18-5 13670-17-2
Atlas water (vehicle) water Distilled Water
Brenda 1
ChEBI 15377
DrugBank DB09145
eMolecules 479530
EPA CompTox Dashboard DTXSID6026296
FDA SRS 059QF0KO0R
Human Metabolome Database HMDB0002111
KEGG Ligand C00001
Mcule MCULE-9788063146
Metabolights MTBLC15377
Nikkaji J2.261.720F J43.587B
NMRShiftDB 20188012
PDBe O HOH
PubChem 962 22247451
PubChem: Thomson Pharma 15170294 14747257
Recon h2o
Rhea 15377
SureChEMBL SCHEMBL624

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