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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3187905
CHEMBL3187905
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H10O3

Additional synonyms for CHEMBL3187905 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc2OCC(=O)COc2c1
Standard InChI InChI=1S/C10H10O3/c1-7-2-3-9-10(4-7)13-6-8(11)5-12-9/h2-4H,5 ...
Download InChI
Standard InChI Key SWUIQEBPZIHZQS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3187905

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
178.2 178.063 1.34 0 35.53 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.75 2.75 1 13 0.6

Structural Alerts

There are 1 structural alerts for CHEMBL3187905. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SWUIQEBPZIHZQS-UHFFFAOYSA-N
PubChem SID: 144213000

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3187905



ACToR 28940-11-6
ChemicalBook CB6713302
eMolecules 1981333
EPA CompTox Dashboard DTXSID0047165
FDA SRS 0NQ136C313
IBM Patent System 366727372605277CFC96BD66EF63EDA3
MolPort MolPort-006-149-247
Nikkaji J286.485A
PubChem 120101
PubChem: Thomson Pharma 16386194
SureChEMBL SCHEMBL235690
ZINC ZINC000006071319

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