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Showing NP-Card for Calcium hydroxide (Ca(OH)2) (NP0337253)

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Record Information
Version2.0
Created at2024-09-11 10:02:07 UTC
Updated at2024-09-11 10:02:07 UTC
NP-MRD IDNP0337253
Secondary Accession NumbersNone
Natural Product Identification
Common NameCalcium hydroxide (Ca(OH)2)
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337253 (Calcium hydroxide (Ca(OH)2))


  Mrv0541 02241216502D          

  3  0  0  0  0  0            999 V2000
  -41.3933  -22.9501    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  -41.3933   68.9429    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   41.3933  -68.9429    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  3   1   2   2  -1   3  -1
M  END
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3D MOL for NP0337253 (Calcium hydroxide (Ca(OH)2))

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3D SDF for NP0337253 (Calcium hydroxide (Ca(OH)2))

  Mrv0541 02241216502D          

  3  0  0  0  0  0            999 V2000
  -41.3933  -22.9501    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  -41.3933   68.9429    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   41.3933  -68.9429    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <DATABASE_ID>
NP0337253

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[OH-].[OH-].[Ca++]

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

> <INCHI_KEY>
AXCZMVOFGPJBDE-UHFFFAOYSA-L

> <FORMULA>
CaH2O2

> <MOLECULAR_WEIGHT>
74.093

> <EXACT_MASS>
73.968070463

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium dihydroxide

> <JCHEM_LOGP>
-0.57

> <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>
0

> <JCHEM_REFRACTIVITY>
0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
calcium dihydroxide

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337253 (Calcium hydroxide (Ca(OH)2))
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PDB for NP0337253 (Calcium hydroxide (Ca(OH)2))
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 Ca   UNK     0     -77.267 -42.840   0.000  0.00  0.00          Ca+2
HETATM    2  O   UNK     0     -77.267 128.693   0.000  0.00  0.00           O-1
HETATM    3  O   UNK     0      77.267-128.693   0.000  0.00  0.00           O-1
MASTER        0    0    0    0    0    0    0    0    3    0    0    0
END

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3D PDB for NP0337253 (Calcium hydroxide (Ca(OH)2))
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SMILES for NP0337253 (Calcium hydroxide (Ca(OH)2))
[OH-].[OH-].[Ca++]
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INCHI for NP0337253 (Calcium hydroxide (Ca(OH)2))
InChI=1S/Ca.2H2O/h;2*1H2/q+2;;/p-2
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Synonyms
ValueSource
Ca(OH)2ChEBI
Calcium hydrateChEBI
Calcium hydroxideChEBI
Geloeschter kalkChEBI
HydralimeChEBI
Hydrated limeChEBI
KalziumhydroxidChEBI
LoeschkalkChEBI
Slaked limeChEBI
CalkylKegg
Calcium hydric acidGenerator
CarboxideMeSH
Cyclohexamethylene carbamideMeSH
DihexamethylenecarbamideMeSH
Chemical FormulaCaH2O2
Average Mass74.0930 Da
Monoisotopic Mass73.96807 Da
IUPAC Namecalcium dihydroxide
Traditional Namecalcium dihydroxide
CAS Registry NumberNot Available
SMILES
[OH-].[OH-].[Ca++]
InChI Identifier
InChI=1S/Ca.2H2O/h;2*1H2/q+2;;/p-2
InChI KeyAXCZMVOFGPJBDE-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 hydroxides. These are inorganic compounds in which the largest oxoanion is hydroxide, and in which the heaviest atom not in an oxoanion is an alkaline earth metal.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassAlkaline earth metal oxoanionic compounds  
Sub ClassAlkaline earth metal hydroxides  
Direct ParentAlkaline earth metal hydroxides  
Alternative Parents
Substituents
  • Alkaline earth metal hydroxide
    • 

  • Inorganic calcium salt
    • 

  • Inorganic hydride
    • 

  • 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-0.57ChemAxon
pKa (Strongest Acidic)15.7ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity0 m³·mol⁻¹ChemAxon
Polarizability1.78 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015431  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC12277  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14777  
PDB IDNot Available
ChEBI ID31341  
Good Scents IDNot Available
References
General ReferencesNot Available