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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3186472
CHEMBL3186472
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H10O3

Additional synonyms for CHEMBL3186472 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(=O)OC(=O)CC
Standard InChI InChI=1S/C6H10O3/c1-3-5(7)9-6(8)4-2/h3-4H2,1-2H3
Standard InChI Key WYVAMUWZEOHJOQ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3186472

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
130.1 130.063 0.88 2 43.37 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .86 .86 0 9 0.41

Structural Alerts

There are 11 structural alerts for CHEMBL3186472. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WYVAMUWZEOHJOQ-UHFFFAOYSA-N
PubChem SID: 144208227

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3186472



ACToR 123-62-6
ChemicalBook CB7852974
eMolecules 490962
EPA CompTox Dashboard DTXSID1027007
FDA SRS E3A2VV18E6
IBM Patent System 36AE9D4EACA4DB1B1191AF9F3FB6AB86
Mcule MCULE-4790806387
MolPort MolPort-001-769-232
Nikkaji J5.542E
NMRShiftDB 10008799
PubChem 31263
PubChem: Thomson Pharma 14793763
SureChEMBL SCHEMBL9276
ZINC ZINC000045331639

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