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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3188181
CHEMBL3188181
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H10O3

Additional synonyms for CHEMBL3188181 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(COC=O)cc1
Standard InChI InChI=1S/C9H10O3/c1-11-9-4-2-8(3-5-9)6-12-7-10/h2-5,7H,6H2,1 ...
Download InChI
Standard InChI Key XPDORSROGAZEGY-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3188181

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
166.2 166.063 1.37 4 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
- - 1.25 1.25 1 12 0.63

Structural Alerts

There are 4 structural alerts for CHEMBL3188181. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XPDORSROGAZEGY-UHFFFAOYSA-N
PubChem SID: 144212852

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3188181



ACToR 122-91-8
eMolecules 595549
EPA CompTox Dashboard DTXSID7047649
FDA SRS 7N0ADO5BXI
Human Metabolome Database HMDB0034993
IBM Patent System D58422622DA0048F4D008925DF06E690
Mcule MCULE-4555795668
Nikkaji J31.559A
PubChem 61054
PubChem: Thomson Pharma 16496065
SureChEMBL SCHEMBL6342
ZINC ZINC000001687335

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