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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3184187
CHEMBL3184187
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H12O

Additional synonyms for CHEMBL3184187 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCC(=O)CC
Standard InChI InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3
Standard InChI Key PFCHFHIRKBAQGU-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3184187

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
100.2 100.0888 1.77 3 17.07 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 0 0 1 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.49 1.49 0 7 0.53

Structural Alerts

There are 2 structural alerts for CHEMBL3184187. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PFCHFHIRKBAQGU-UHFFFAOYSA-N
PubChem SID: 144208317

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3184187



ACToR 63072-44-6 589-38-8
Brenda 16677 29483
ChEBI 89891
eMolecules 475971
EPA CompTox Dashboard DTXSID2021608
FDA SRS P601A79G79
Human Metabolome Database HMDB0000753
IBM Patent System EF2FF7B1C3ADCC6ABEDC196F55FC7F41
LipidMaps LMFA12000049
Mcule MCULE-7121523805
Metabolights MTBLC89891
MolPort MolPort-001-783-787
Nikkaji J43.348I
NMRShiftDB 74223
PubChem 11509
PubChem: Thomson Pharma 15339073
Rhea 89891
SureChEMBL SCHEMBL107318
ZINC ZINC000002034635

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