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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3183920
CHEMBL3183920
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C5H10O

Additional synonyms for CHEMBL3183920 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)C(=O)C
Standard InChI InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3
Standard InChI Key SYBYTAAJFKOIEJ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3183920

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
86.1 86.0732 1.23 1 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
- - .82 .82 0 6 0.47

Structural Alerts

There are 1 structural alerts for CHEMBL3183920. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SYBYTAAJFKOIEJ-UHFFFAOYSA-N
PubChem SID: 144213173

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3183920



ACToR 52325-52-7 563-80-4
Brenda 106344 43337 11099 125994 128284
eMolecules 511058
EPA CompTox Dashboard DTXSID0022062
FDA SRS V8DP6THY5O
IBM Patent System 76D5D81BCCB92392709881926BE74B13 E873CCBEBED33B701F7FF8BCA8F5C0F6
LipidMaps LMFA12000024
Mcule MCULE-5982732938
MolPort MolPort-001-768-912
Nikkaji J43.513I
NMRShiftDB 10008779
PubChem 11251
PubChem: Thomson Pharma 15194185
SureChEMBL SCHEMBL24113
ZINC ZINC000001699949

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