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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3185118
CHEMBL3185118
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H16O2

Additional synonyms for CHEMBL3185118 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCC1CCC(CO)CC1
Standard InChI InChI=1S/C8H16O2/c9-5-7-1-2-8(6-10)4-3-7/h7-10H,1-6H2
Standard InChI Key YIMQCDZDWXUDCA-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3185118

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
144.2 144.115 0.78 2 40.46 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .42 .42 0 10 0.6

Structural Alerts

There are no structural alerts for CHEMBL3185118

Compound Cross References

ChemSpider ChemSpider:YIMQCDZDWXUDCA-UHFFFAOYSA-N
PubChem SID: 144207631

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3185118



ACToR 3236-47-3 105-08-8
Brenda 25176
ChemicalBook CB9282276
eMolecules 479868
EPA CompTox Dashboard DTXSID9026712
IBM Patent System D722851C3F2D0140F455C2464EACA001
Mcule MCULE-6816231153
MolPort MolPort-003-926-143
Nikkaji J48.546B
PubChem 7735
PubChem: Thomson Pharma 15194642
SureChEMBL SCHEMBL27912
ZINC ZINC000000388163

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