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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL388751
CHEMBL388751
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H11ClO3

Additional synonyms for CHEMBL388751 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCC(O)COc1ccc(Cl)cc1
Standard InChI InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,1 ...
Download InChI
Standard InChI Key MXOAEAUPQDYUQM-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL388751

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
202.6 202.0397 1.07 4 49.69 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.44 - 1.71 1.71 1 13 0.77

Structural Alerts

There are no structural alerts for CHEMBL388751

Compound Cross References

ChemSpider ChemSpider:MXOAEAUPQDYUQM-UHFFFAOYSA-N
PubChem SID: 144207103

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL388751



ChEBI 3642
ChemicalBook CB0166786
DrugBank DB00856
eMolecules 884731
EPA CompTox Dashboard DTXSID0049028
Human Metabolome Database HMDB0014994
IBM Patent System 6B1C65849EE32AF6CE8AAF6653AD0A44
KEGG Ligand C07928
Mcule MCULE-1985229890
MolPort MolPort-002-927-280
Nikkaji J5.029F
PharmGKB PA164784022
PubChem 7697
PubChem: Thomson Pharma 15121016
SureChEMBL SCHEMBL93836

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