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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL310565
CHEMBL310565
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H12NO6P

Additional synonyms for CHEMBL310565 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
Standard InChI InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14 ...
Download InChI
Standard InChI Key DCWXELXMIBXGTH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL310565

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
261.2 261.0402 0.11 5 130.08 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 4 0 7 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.24 9.08 -1.73 -5.63 1 17 0.55

Structural Alerts

There are 6 structural alerts for CHEMBL310565. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DCWXELXMIBXGTH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL310565



BindingDB 50080265
Brenda 55353 94764 30297
ChEBI 74956
EPA CompTox Dashboard DTXSID50404615
IBM Patent System 1D0DAD83E5260DA73E905EE2DD4186F7
Nikkaji J1.681.592F
PubChem 4589477
PubChem: Thomson Pharma 14798972
SureChEMBL SCHEMBL273663

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