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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 | Nitromannitol | Nitranitol | Mannitol Hexanitrate
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) ...
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Standard InChI Key DGMJZELBSFOPHH-KVTDHHQDSA-N

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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL2104740

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 BASE


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
9.56 8.97 1.15 -.73 0 30 0.15

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
FDA SRS 99AU28W1G9
IBM Patent System 4AC1B5563F3F5EB593593DA15E9E2ACE
IBM Patents EP2262490A1 US20050189053 EP0660812A1 WO2004022657A2 US5567252 EP1353927A2 WO2003017988A1 WO2004087052A2 EP0745389A1 WO2000015228A1 EP1432715B1 EP1113800A1 EP0546038B1 US5167736 EP1432715A2 WO1998023266A1 EP0656881A1 EP0660812B1 WO2009112167A1 WO2002051848A2 US5759528 WO2003031447A2 WO2000066517A1 EP1353927B1 EP1418895A1 EP0656881B1 EP1083887B1 EP0904110B1
PubChem 61818
SureChEMBL SCHEMBL57515

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