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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3186661
CHEMBL3186661
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H10CaO4

Additional synonyms for CHEMBL3186661 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Ca+2].CCC(=O)[O-].CCC(=O)[O-]
Standard InChI InChI=1S/2C3H6O2.Ca/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/ ...
Download InChI
Standard InChI Key BCZXFFBUYPCTSJ-UHFFFAOYSA-L

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3186661

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
186.2 186.0205 - - - -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
- - - - - -


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

Structural Alerts

There are no structural alerts for CHEMBL3186661

Compound Cross References

ChemSpider ChemSpider:BCZXFFBUYPCTSJ-UHFFFAOYSA-L
PubChem SID: 144209630

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3186661



ACToR 4075-81-4
ChEBI 81716
ChemicalBook CB6194031
eMolecules 717918 10651329
EPA CompTox Dashboard DTXSID1027556
FDA SRS 8AI80040KW
KEGG Ligand C18379
MolPort MolPort-006-115-931
Nikkaji J3.064C
PubChem 2734981 19999
PubChem: Thomson Pharma 14748441
SureChEMBL SCHEMBL52363

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