ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1161681
CHEMBL1161681
Compound Name NITROUS ACID
ChEMBL Synonyms Nitrite (No2-) | SODIUM NITRITE | E250
Max Phase 4 (Approved)
Trade Names SODIUM NITRITE
Molecular Formula HNO2

Additional synonyms for CHEMBL1161681 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES ON=O
Standard InChI InChI=1S/HNO2/c2-1-3/h(H,2,3)
Standard InChI Key IOVCWXUNBOPUCH-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1161681

Molecule Features

CHEMBL1161681 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:Y Availability Type:Prescription-only

Clinical Data

ClinicalTrials.gov NITROUS ACID
The Cochrane Collaboration NITROUS ACID

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
47 47.0007 0.14 0 49.66 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.15 - -.32 -3.75 0 3 0.31

Structural Alerts

There are 7 structural alerts for CHEMBL1161681. To view alerts please click here.

Compound Cross References

ATC V - VARIOUS
V03 - ALL OTHER THERAPEUTIC PRODUCTS
V03A - ALL OTHER THERAPEUTIC PRODUCTS
V03AB - Antidotes
V03AB08 - sodium nitrite

ChemSpider ChemSpider:IOVCWXUNBOPUCH-UHFFFAOYSA-N
DailyMed sodium nitrite
Wikipedia Nitrous_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1161681



ACToR 17310-27-9 7782-77-6
BindingDB 50147619
Brenda 169620 1445 11165
ChEBI 25567
DrugBank DB09112
EPA CompTox Dashboard DTXSID7064813
FDA SRS T2I5UM75DN
Human Metabolome Database HMDB0002786
KEGG Ligand C00088
Metabolights MTBLC25567
Nikkaji J4.496B
PubChem 24529
PubChem: Thomson Pharma 16105026
SureChEMBL SCHEMBL1057

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