Np mrd loader

Showing NP-Card for Sinjarite (NP0337545)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 11:19:21 UTC
Updated at2024-09-11 11:19:21 UTC
NP-MRD IDNP0337545
Secondary Accession NumbersNone
Natural Product Identification
Common NameSinjarite
DescriptionSinjarite, also known as cacl2.2H2O or calcium chloride, belongs to the class of inorganic compounds known as alkaline earth metal chlorides. These are inorganic compounds in which the largest halogen atom is Chlorine, and the heaviest metal atom is a lanthanide. It can be produced directly from limestone, but large amounts are also produced as a by-product of the Solvay process. Sinjarite is a drug. Sinjarite is an irritant, particularly on moist skin. Sinjarite is an extremely weak basic (essentially neutral) compound (based on its pKa). Because of its hygroscopic nature, the anhydrous form must be kept in tightly-sealed containers. The anhydrous salt is also widely used as a desiccant, where it will adsorb so much water that it will eventually dissolve in its own crystal lattice water. It is used to turn kelp into a solid. It has several common applications such as brine for refrigeration plants, ice and dust control on roads, and in concrete. ; Calcium chloride, CaCl2, is a common salt. It behaves as a typical ionic halide, and is solid at room temperature.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337545 (Sinjarite)


  Mrv0541 01101306122D          

  5  0  0  0  0  0            999 V2000
    1.4536    0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    0.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804    1.3161    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.6125    1.2768    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.7089    1.2964    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
M  CHG  3   3  -1   4  -1   5   2
M  END
Download

3D MOL for NP0337545 (Sinjarite)

Download
3D SDF for NP0337545 (Sinjarite)

  Mrv0541 01101306122D          

  5  0  0  0  0  0            999 V2000
    1.4536    0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    0.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804    1.3161    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.6125    1.2768    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.7089    1.2964    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
M  CHG  3   3  -1   4  -1   5   2
M  END
> <DATABASE_ID>
NP0337545

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O.O.[Cl-].[Cl-].[Ca++]

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

> <INCHI_KEY>
LLSDKQJKOVVTOJ-UHFFFAOYSA-L

> <FORMULA>
CaCl2H4O2

> <MOLECULAR_WEIGHT>
147.015

> <EXACT_MASS>
145.921425941

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
1.5082203897359623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium dihydrate dichloride

> <JCHEM_LOGP>
-0.6519999999999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.7

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7999999999999998

> <JCHEM_POLAR_SURFACE_AREA>
25.3

> <JCHEM_REFRACTIVITY>
3.7

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
calcium dihydrate dichloride

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0337545 (Sinjarite)
Download
PDB for NP0337545 (Sinjarite)
HEADER    PROTEIN                                 10-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-JAN-13         0                                  
HETATM    1  O   UNK     0       2.713   0.440   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       4.987   0.477   0.000  0.00  0.00           O+0
HETATM    3 Cl   UNK     0       2.017   2.457   0.000  0.00  0.00          Cl-1
HETATM    4 Cl   UNK     0       4.877   2.383   0.000  0.00  0.00          Cl-1
HETATM    5 Ca   UNK     0       3.190   2.420   0.000  0.00  0.00          Ca+2
MASTER        0    0    0    0    0    0    0    0    5    0    0    0
END

Download
3D PDB for NP0337545 (Sinjarite)
Download
SMILES for NP0337545 (Sinjarite)
O.O.[Cl-].[Cl-].[Ca++]
Download
INCHI for NP0337545 (Sinjarite)
InChI=1S/Ca.2ClH.2H2O/h;2*1H;2*1H2/q+2;;;;/p-2
Download
View in JSmol
Synonyms
ValueSource
CaCl2.2H2OChEBI
Calcium chlorideChEBI
Calcium chloride hydrateChEBI
Calcium dichloride dihydrateChEBI
Calcium chloride dihydrateKegg
Conclyte-caKegg
Calcium chloride hydric acidGenerator
Calcium dichloride dihydric acidGenerator
Calcium chloride dihydric acidGenerator
Chemical FormulaCaCl2H4O2
Average Mass147.0150 Da
Monoisotopic Mass145.92143 Da
IUPAC Namecalcium dihydrate dichloride
Traditional Namecalcium dihydrate dichloride
CAS Registry NumberNot Available
SMILES
O.O.[Cl-].[Cl-].[Ca++]
InChI Identifier
InChI=1S/Ca.2ClH.2H2O/h;2*1H;2*1H2/q+2;;;;/p-2
InChI KeyLLSDKQJKOVVTOJ-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 alkaline earth metal chlorides. These are inorganic compounds in which the largest halogen atom is Chlorine, and the heaviest metal atom is a lanthanide.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassAlkaline earth metal salts  
Sub ClassAlkaline earth metal chlorides  
Direct ParentAlkaline earth metal chlorides  
Alternative Parents
Substituents
  • Alkaline earth metal chloride
    • 

  • Inorganic calcium salt
    • 

  • 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
logP-0.65ChemAxon
pKa (Strongest Acidic)15.7ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area25.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity3.7 m³·mol⁻¹ChemAxon
Polarizability1.51 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036506  
DrugBank IDDBSALT000772  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015403  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCalcium_chloride  
METLIN IDNot Available
PubChem Compound24844  
PDB IDNot Available
ChEBI ID86158  
Good Scents IDNot Available
References
General ReferencesNot Available