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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3186422
CHEMBL3186422
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H34O3

Additional synonyms for CHEMBL3186422 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCC[C@@H](O)C\C=C/CCCCCCCC(=O)O
Standard InChI InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13 ...
Download InChI
Standard InChI Key WBHHMMIMDMUBKC-QJWNTBNXSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3186422

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
298.5 298.2508 5.08 15 57.53 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 1 3 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.78 - 5.61 3.01 0 21 0.33

Structural Alerts

There are 7 structural alerts for CHEMBL3186422. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WBHHMMIMDMUBKC-QJWNTBNXSA-N
PubChem SID: 144206956 SID: 144211415

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3186422



Brenda 58073 9446 164941 131525 145140 156169
ChEBI 28592
ChemicalBook CB4776923
DrugBank DB02955
DrugCentral 3527
eMolecules 531357
EPA CompTox Dashboard DTXSID0041567
FDA SRS I2D0F69854
KEGG Ligand C08365
LipidMaps LMFA02000184
MolPort MolPort-003-939-239
Nikkaji J5.804A
NMRShiftDB 10009331
PubChem 643684
PubChem: Thomson Pharma 15619178 14776042
SureChEMBL SCHEMBL18144
ZINC ZINC000012954494

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