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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL539
CHEMBL539
Compound Name ACETIC ACID
ChEMBL Synonyms Acetic acid | ACETASOL | E260 | VOSOL | Acetic Acid, Glacial | ORLEX
Max Phase 4 (Approved)
Trade Names VOSOL | ORLEX | ACETASOL | Acetic acid
Molecular Formula C2H4O2

Additional synonyms for CHEMBL539 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)O
Standard InChI InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
Standard InChI Key QTBSBXVTEAMEQO-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL539

Molecule Features

CHEMBL539 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:Prescription-only

Clinical Data

ClinicalTrials.gov ACETIC ACID
The Cochrane Collaboration ACETIC 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
60.1 60.0211 -0.21 0 37.29 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.79 - -.32 -2.9 0 4 0.42

Structural Alerts

There are no structural alerts for CHEMBL539

Compound Cross References

ATC G - GENITO URINARY SYSTEM AND SEX HORMONES
G01 - GYNECOLOGICAL ANTIINFECTIVES AND ANTISEPTICS
G01A - ANTIINFECTIVES AND ANTISEPTICS, EXCL. COMBINATIONS WITH CORTICOSTEROIDS
G01AD - Organic acids
G01AD02 - acetic acid

S - SENSORY ORGANS
S02 - OTOLOGICALS
S02A - ANTIINFECTIVES
S02AA - Antiinfectives
S02AA10 - acetic acid

ChemSpider ChemSpider:QTBSBXVTEAMEQO-UHFFFAOYSA-N
DailyMed acetic acid, glacial
PubChem SID: 144211770
Wikipedia Acetic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL539



ACToR 64-19-7 157090-22-7 68475-71-8
BindingDB 50074329
Brenda 57511 194467 751 47
ChEBI 15366
DrugBank DB03166
DrugCentral 4211
eMolecules 475727
EPA CompTox Dashboard DTXSID5024394
FDA SRS Q40Q9N063P
Guide to Pharmacology 1058
Human Metabolome Database HMDB0000042
KEGG Ligand C00033
LipidMaps LMFA01010002
Mcule MCULE-8295936189
Metabolights MTBLC15366
MolPort MolPort-000-871-575
Nikkaji J2.355H
NMRShiftDB 10009160
PDBe ACY
PharmGKB PA448021
PubChem 21980959 176
PubChem: Thomson Pharma 15320991
SureChEMBL SCHEMBL469
ZINC ZINC000005224164

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