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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3183565
CHEMBL3183565
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H12O

Additional synonyms for CHEMBL3183565 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)C(C)(C)C
Standard InChI InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3
Standard InChI Key PJGSXYOJTGTZAV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3183565

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
100.2 100.0888 1.62 0 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
- - 1.23 1.23 0 7 0.45

Structural Alerts

There are 1 structural alerts for CHEMBL3183565. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PJGSXYOJTGTZAV-UHFFFAOYSA-N
PubChem SID: 144207258

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3183565



ACToR 75-97-8
Brenda 35268 157281 45833
ChemicalBook CB5245383
eMolecules 530985
EPA CompTox Dashboard DTXSID5021752
FDA SRS 3U1AAG3528
IBM Patent System 3845384F298EBEF0E334D17A71AC431C 4B09BE8AD746344EB44D09F0B203B113
Mcule MCULE-9731323161
MolPort MolPort-000-158-308
Nikkaji J4.165C
NMRShiftDB 10016752
PubChem 6416
PubChem: Thomson Pharma 14891412
SureChEMBL SCHEMBL43148
ZINC ZINC000001587715

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