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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL250212
CHEMBL250212
Compound Name SORBIC ACID
ChEMBL Synonyms POTASSIUM SORBATE | E200 | Hexadienoic Acid | SORBIC ACID
Max Phase 0
Trade Names
Molecular Formula C6H8O2

Additional synonyms for CHEMBL250212 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\C=C\C=C\C(=O)O
Standard InChI InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4 ...
Download InChI
Standard InChI Key WSWCOQWTEOXDQX-MQQKCMAXSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL250212

Molecule Features

CHEMBL250212 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

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

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
112.1 112.0524 1.36 2 37.29 NEUTRAL


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
13.49 .28 1.53 1.53 0 8 0.43

Structural Alerts

There are 7 structural alerts for CHEMBL250212. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WSWCOQWTEOXDQX-MQQKCMAXSA-N
PubChem SID: 144204715 SID: 144208917 SID: 144210502 SID: 17389732 SID: 56462787
Wikipedia Sorbic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL250212



ACToR 22500-92-1 110-44-1
ChEBI 38358
eMolecules 490862
EPA CompTox Dashboard DTXSID3021277
FDA SRS X045WJ989B
Human Metabolome Database HMDB29581
IBM Patent System 2154FD6149F2D42369F573415E20F31D
MolPort MolPort-001-780-268 MolPort-004-288-318
Nikkaji J2.449J J394.115I J628.002A
NMRShiftDB 20036579
PubChem 643460
PubChem: Thomson Pharma 15297063
SureChEMBL SCHEMBL1647

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