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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3185688
CHEMBL3185688
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H8O3

Additional synonyms for CHEMBL3185688 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1OC(=O)C(=C1C)O
Standard InChI InChI=1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3
Standard InChI Key UNYNVICDCJHOPO-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3185688

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
128.1 128.0473 0.76 0 46.53 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.28 - -.3 -.3 0 9 0.49

Structural Alerts

There are 3 structural alerts for CHEMBL3185688. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UNYNVICDCJHOPO-UHFFFAOYSA-N
PubChem SID: 144212817

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3185688



ACToR 28664-35-9
ChEBI 67890
ChemicalBook CB6466523
eMolecules 596055
EPA CompTox Dashboard DTXSID4047674
Human Metabolome Database HMDB0031306
Metabolights MTBLC67890
MolPort MolPort-003-960-150
Nikkaji J68.557G
NMRShiftDB 20055561
PubChem 62835
PubChem: Thomson Pharma 14916034
SureChEMBL SCHEMBL246671

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