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Showing NP-Card for Manganese chloride (NP0334842)

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Record Information
Version2.0
Created at2024-09-10 22:43:45 UTC
Updated at2024-09-10 22:43:46 UTC
NP-MRD IDNP0334842
Secondary Accession NumbersNone
Natural Product Identification
Common NameManganese chloride
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334842 (Manganese chloride)


  Mrv0541 02241205522D          

  7  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -2.0625    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for NP0334842 (Manganese chloride)

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3D SDF for NP0334842 (Manganese chloride)

  Mrv0541 02241205522D          

  7  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -2.0625    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334842

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O.O.O.O.Cl[Mn]Cl

> <INCHI_IDENTIFIER>
InChI=1S/2ClH.Mn.4H2O/h2*1H;;4*1H2/q;;+2;;;;/p-2

> <INCHI_KEY>
CNFDGXZLMLFIJV-UHFFFAOYSA-L

> <FORMULA>
Cl2H8MnO4

> <MOLECULAR_WEIGHT>
197.905

> <EXACT_MASS>
196.918013794

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
7.26531699074483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dichloromanganese tetrahydrate

> <JCHEM_LOGP>
0.819

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
12.2726

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
manganese(II) chloride tetrahydrate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0334842 (Manganese chloride)
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PDB for NP0334842 (Manganese chloride)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       4.180   0.000   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       8.360   0.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000  -3.337   0.000  0.00  0.00           O+0
HETATM    5 Cl   UNK     0       3.960  -3.080   0.000  0.00  0.00          Cl+0
HETATM    6 Mn   UNK     0       5.294  -3.850   0.000  0.00  0.00          Mn+0
HETATM    7 Cl   UNK     0       6.627  -3.080   0.000  0.00  0.00          Cl+0
CONECT    5    6                                                            
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0    4    0
END

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3D PDB for NP0334842 (Manganese chloride)
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SMILES for NP0334842 (Manganese chloride)
O.O.O.O.Cl[Mn]Cl
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INCHI for NP0334842 (Manganese chloride)
InChI=1S/2ClH.Mn.4H2O/h2*1H;;4*1H2/q;;+2;;;;/p-2
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Synonyms
ValueSource
LumenhanceChEBI
Manganese chloride tetrahydrateChEBI
Manganese dichloride tetrahydrateChEBI
Manganese(2+) chloride tetrahydrateChEBI
Manganous chloride tetrahydrateChEBI
Manganese chloride tetrahydric acidGenerator
Manganese dichloride tetrahydric acidGenerator
Manganese(2+) chloride tetrahydric acidGenerator
Manganous chloride tetrahydric acidGenerator
Manganese chloride, dihydrateMeSH
Manganese chloride, hexaammoniateMeSH
Manganese chloride, monoammoniateMeSH
Manganese chloride, hexahydrateMeSH
MNCL2MeSH
Manganese chloride, tetrahydrateMeSH
Manganous chlorideMeSH
Manganese chloride, 52MN-labeledMeSH
Manganese chloride, diammoniateMeSH
Manganese dichlorideMeSH
Chemical FormulaCl2H8MnO4
Average Mass197.9050 Da
Monoisotopic Mass196.91801 Da
IUPAC Namedichloromanganese tetrahydrate
Traditional Namemanganese(II) chloride tetrahydrate
CAS Registry NumberNot Available
SMILES
O.O.O.O.Cl[Mn]Cl
InChI Identifier
InChI=1S/2ClH.Mn.4H2O/h2*1H;;4*1H2/q;;+2;;;;/p-2
InChI KeyCNFDGXZLMLFIJV-UHFFFAOYSA-L
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as transition metal chlorides. These are inorganic compounds in which the largest halogen atom is Chlorine, and the heaviest metal atom is a transition metal.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassTransition metal salts  
Sub ClassTransition metal chlorides  
Direct ParentTransition metal chlorides  
Alternative Parents
Substituents
  • Transition metal chloride
    • 

  • Inorganic chloride salt
    • 

  • Inorganic oxide
    • 

  • Inorganic salt
Molecular FrameworkNot Available
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity12.27 m³·mol⁻¹ChemAxon
Polarizability7.27 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDBSALT001361  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009759  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkManganese(II)_chloride  
METLIN IDNot Available
PubChem Compound26003  
PDB IDNot Available
ChEBI ID86368  
Good Scents IDNot Available
References
General ReferencesNot Available