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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3185908
CHEMBL3185908
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H12O

Additional synonyms for CHEMBL3185908 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(C=CC)cc1
Standard InChI InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3
Standard InChI Key RUVINXPYWBROJD-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3185908

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
148.2 148.0888 2.73 2 9.23 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.38 3.38 1 11 0.63

Structural Alerts

There are 1 structural alerts for CHEMBL3185908. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RUVINXPYWBROJD-UHFFFAOYSA-N
PubChem SID: 144204690 SID: 144209199 SID: 170465678

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3185908



ChEBI 2716
EPA CompTox Dashboard DTXSID4020086
IBM Patent System 7730950D59051282797BA1D452B9F290
Mcule MCULE-6470973667
Metabolights MTBLC2716
MolPort MolPort-004-288-385
PubChem 7703

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