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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1090914
CHEMBL1090914
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H14NO3P

Additional synonyms for CHEMBL1090914 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(CCc1ccccc1)P(=O)(O)O
Standard InChI InChI=1S/C9H14NO3P/c10-9(14(11,12)13)7-6-8-4-2-1-3-5-8/h1-5, ...
Download InChI
Standard InChI Key NAPHUBPIUWHFCT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1090914

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
215.2 215.0711 1.08 4 83.55 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 3 0 4 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
.9 10.05 .63 -2.71 1 14 0.66

Structural Alerts

There are 4 structural alerts for CHEMBL1090914. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NAPHUBPIUWHFCT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1090914



BindingDB 50316049
Brenda 95598 199585
EPA CompTox Dashboard DTXSID20456207
IBM Patent System 3D94942FA413C1C27C3F93010ECBF01E
Nikkaji J1.841.809F
PubChem 11127644
PubChem: Thomson Pharma 16203546
SureChEMBL SCHEMBL6518228

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