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EBI Databases Small Molecules ChEMBL Database CHEMBL1231871

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1231871
CHEMBL1231871
Compound Name CARBON DIOXIDE
ChEMBL Synonyms E290 | CARBON DIOXIDE
Max Phase 3
Trade Names
Molecular Formula CO2

Additional synonyms for CHEMBL1231871 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C=O
Standard InChI InChI=1S/CO2/c2-1-3
Standard InChI Key CURLTUGMZLYLDI-UHFFFAOYSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1231871

Molecule Features

CHEMBL1231871 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 References
PainD010146EFO:0003843pain2ClinicalTrials
Panic DisorderD016584EFO:0004262panic disorder2ClinicalTrials
Sleep Apnea SyndromesD012891EFO:0003877sleep apnea2ClinicalTrials
Trigeminal NeuralgiaD014277EFO:1001219trigeminal neuralgia2ClinicalTrials
Migraine DisordersD008881EFO:0003821migraine disorder2ClinicalTrials
Rhinitis, Allergic, PerennialD012221EFO:1001417Rhinitis, Allergic, Perennial2ClinicalTrials
Heart FailureD006333EFO:0003144heart failure1ClinicalTrials
Respiratory Distress Syndrome, AdultD012128EFO:1000637acute respiratory distress syndrome1ClinicalTrials

Clinical Data

ClinicalTrials.gov CARBON DIOXIDE
The Cochrane Collaboration CARBON DIOXIDE

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
44 43.9898 -0.58 0 34.14 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .83 .83 0 3 0.36

Structural Alerts

There are 2 structural alerts for CHEMBL1231871. To view alerts please click here.

Compound Cross References

ATC V - VARIOUS
V03 - ALL OTHER THERAPEUTIC PRODUCTS
V03A - ALL OTHER THERAPEUTIC PRODUCTS
V03AN - Medical gases
V03AN02 - carbon dioxide
ChemSpider ChemSpider:CURLTUGMZLYLDI-UHFFFAOYSA-N
Wikipedia Carbon_dioxide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1231871



ACToR 14485-07-5 124-38-9
Brenda 28 55725
ChEBI 16526
ChemicalBook CB5778186
DrugBank DB09157
DrugCentral 4256
eMolecules 474232
EPA CompTox Dashboard DTXSID4027028
FDA SRS 142M471B3J
Human Metabolome Database HMDB0001967
IBM Patent System C56DA526401DD33F1C0F1E245D7EE1F0 AE93F5D372798A24CC4BAD589B9BBE63 52788D62858D04F8F067A2270D0236E3
KEGG Ligand C00011
Metabolights MTBLC16526
Nikkaji J43.600C
PDBe CO2
PubChem 280
PubChem: Thomson Pharma 15119564
Recon co2
Rhea 16526
SureChEMBL SCHEMBL915

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