ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3182715
CHEMBL3182715
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H10O2

Additional synonyms for CHEMBL3182715 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(C)ccc1O
Standard InChI InChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3
Standard InChI Key PETRWTHZSKVLRE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3182715

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
138.2 138.0681 1.71 1 29.46 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
10.27 - 1.93 1.92 1 10 0.64

Structural Alerts

There are no structural alerts for CHEMBL3182715

Compound Cross References

ChemSpider ChemSpider:PETRWTHZSKVLRE-UHFFFAOYSA-N
PubChem SID: 144212998

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3182715



ACToR 93-51-6
Brenda 29398
ChEBI 89886
ChemicalBook CB9667640
eMolecules 496232
EPA CompTox Dashboard DTXSID6047105
FDA SRS W9GW1KZG6N
Human Metabolome Database HMDB0032136
IBM Patent System 9EF3C2C37DC35A5CDEEB5C638612AEFD
Mcule MCULE-1126785638
MolPort MolPort-001-770-303
Nikkaji J1.175D
NMRShiftDB 20032710
PubChem 7144
PubChem: Thomson Pharma 15219060
SureChEMBL SCHEMBL92236
ZINC ZINC000003875629

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