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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2107153
CHEMBL2107153
Compound Name SACCHARIN CALCIUM HYDRATE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H10CaN2O7S2

Additional synonyms for CHEMBL2107153 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O.[Ca+2].O=C1[N-]S(=O)(=O)c2ccccc12.O=C3[N-]S(=O)(=O)c4ccccc ...
Download SMILES
Standard InChI InChI=1S/2C7H5NO3S.Ca.H2O/c2*9-7-5-3-1-2-4-6(5)12(10,11)8-7; ...
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Standard InChI Key MQRKKLAGBPVXCD-UHFFFAOYSA-L

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL2107153

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
404.4 403.945 - - - -


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 CHEMBL2107153

Compound Cross References

ChemSpider ChemSpider:MQRKKLAGBPVXCD-UHFFFAOYSA-L
PubChem SID: 144212764

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2107153



ACToR 6381-91-5
eMolecules 27678637
EPA CompTox Dashboard DTXSID5047459
PubChem 129637018 44134940 22879

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