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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3183048
CHEMBL3183048
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H18O2

Additional synonyms for CHEMBL3183048 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCOC(=O)CCC
Standard InChI InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3
Standard InChI Key CFNJLPHOBMVMNS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3183048

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
158.2 158.1307 2.52 6 26.3 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.33 3.33 0 11 0.44

Structural Alerts

There are 5 structural alerts for CHEMBL3183048. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CFNJLPHOBMVMNS-UHFFFAOYSA-N
PubChem SID: 144212330

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3183048



ACToR 540-18-1
Brenda 101063 166735
ChEBI 87684
eMolecules 595513
EPA CompTox Dashboard DTXSID4041604
FDA SRS 3Q2JP0VD8J
Human Metabolome Database HMDB0034162
IBM Patent System 690E1EC3E1477049CC12FE5B029E701D
LipidMaps LMFA07010989
Mcule MCULE-8850994391
Metabolights MTBLC87684
MolPort MolPort-003-959-950
Nikkaji J2.633F
NMRShiftDB 20096910
PubChem 10890
PubChem: Thomson Pharma 14843077
SureChEMBL SCHEMBL117196
ZINC ZINC000001586317

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