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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1161998
CHEMBL1161998
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C3H7O6P

Additional synonyms for CHEMBL1161998 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCC(=O)COP(=O)(O)O
Standard InChI InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
Standard InChI Key GNGACRATGGDKBX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1161998

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
170.1 169.998 -1.34 4 104.06 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.65 - -3.15 -7.5 0 10 0.45

Structural Alerts

There are 7 structural alerts for CHEMBL1161998. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GNGACRATGGDKBX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1161998



ACToR 2134-85-2 57-04-5
Brenda 155830 482 278 113324 8366 194880
ChEBI 16108
DrugBank DB04326
EPA CompTox Dashboard DTXSID6058768
FDA SRS T7KF2T6W95
Human Metabolome Database HMDB0001473
IBM Patent System 5C71CEF533D7DAC2CDC39A573A5D9951
KEGG Ligand C00111
Metabolights MTBLC16108
Nikkaji J213.543D
PDBe 13P
PubChem 668
PubChem: Thomson Pharma 14916269
SureChEMBL SCHEMBL43277
ZINC ZINC000024492326

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