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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104740
CHEMBL2104740
Compound Name MANNITOL HEXANITRATE
ChEMBL Synonyms MANNITYL NITRATE | NITRANITOL | MANNITOL HEXANITRATE | NITROMANNITOL
Max Phase 0
Trade Names
Molecular Formula C6H8N6O18

Additional synonyms for CHEMBL2104740 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)OC[C@@H](O[N+](=O)[O-])[C@@H](O[N+](=O)[O-])[C@H ...
Download SMILES
Standard InChI InChI=1S/C6H8N6O18/c13-7(14)25-1-3(27-9(17)18)5(29-11(21)22) ...
Download InChI
Standard InChI Key DGMJZELBSFOPHH-KVTDHHQDSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104740

Molecule Features

CHEMBL2104740 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov MANNITOL HEXANITRATE
The Cochrane Collaboration MANNITOL HEXANITRATE

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
452.2 451.9895 11.52 17 330.29 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
18 0 2 24 0 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.18 4.18 0 30 0.15

Structural Alerts

There are 8 structural alerts for CHEMBL2104740. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DGMJZELBSFOPHH-KVTDHHQDSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104740



ACToR 130-39-2 15825-70-4
ChEBI 135734
DrugCentral 3330
EPA CompTox Dashboard DTXSID8065953
FDA SRS 99AU28W1G9
IBM Patent System 4AC1B5563F3F5EB593593DA15E9E2ACE
PubChem 61818
SureChEMBL SCHEMBL57515
ZINC ZINC000008214602

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