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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3304228
CHEMBL3304228
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H13NO5

Additional synonyms for CHEMBL3304228 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O
Standard InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1 ...
Download InChI
Standard InChI Key MSWZFWKMSRAUBD-GASJEMHNSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3304228

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
179.2 179.0794 -3.25 1 116.17 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 5 0 6 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.27 8.44 -2.17 -3.29 0 12 0.29

Structural Alerts

There are 1 structural alerts for CHEMBL3304228. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MSWZFWKMSRAUBD-GASJEMHNSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3304228



ACToR 90-76-6 7535-00-4
Brenda 22053 3997 27112 210442 51277 6525
ChEBI 60312
EPA CompTox Dashboard DTXSID7043871
IBM Patent System 730F9FE130CD211E1B6585A63F3130DD
KEGG Ligand C02262
Metabolights MTBLC60312
Nikkaji J774.534F
PubChem 24154
PubChem: Thomson Pharma 16947314
SureChEMBL SCHEMBL28731

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