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Showing NP-Card for Borax (NP0337796)

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Record Information
Version2.0
Created at2024-09-11 12:30:45 UTC
Updated at2024-09-11 12:30:45 UTC
NP-MRD IDNP0337796
Secondary Accession NumbersNone
Natural Product Identification
Common NameBorax
DescriptionBorax belongs to the class of inorganic compounds known as alkali metal borates. These are inorganic compounds in which the largest oxoanion is borate, and in which the heaviest atom not in an oxoanion is an alkali metal. Borax is possibly neutral.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337796 (Borax)


  Mrv0541 02241218412D          

 23 14  0  0  0  0            999 V2000
    0.9453   -0.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654   -0.3783    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918   -0.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483   -0.4538    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263   -1.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654    0.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157    0.9072    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698    0.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    1.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9288    0.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9288    0.8318    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1723    1.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099    1.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344   -1.5889    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.9288   -0.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533   -1.9669    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.6099   -0.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748    0.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829    0.3777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748    0.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099    1.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533    1.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829    1.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  2  14   1  16   1
M  END
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3D MOL for NP0337796 (Borax)

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3D SDF for NP0337796 (Borax)

  Mrv0541 02241218412D          

 23 14  0  0  0  0            999 V2000
    0.9453   -0.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654   -0.3783    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918   -0.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483   -0.4538    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263   -1.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654    0.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157    0.9072    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698    0.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    1.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9288    0.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9288    0.8318    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1723    1.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099    1.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344   -1.5889    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.9288   -0.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533   -1.9669    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.6099   -0.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748    0.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829    0.3777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748    0.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099    1.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533    1.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829    1.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  2  14   1  16   1
M  END
> <DATABASE_ID>
NP0337796

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O.O.O.O.O.O.O.O.[Na+].[Na+].OB1O[B]2(O)OB(O)O[B](O)(O1)O2

> <INCHI_IDENTIFIER>
InChI=1S/B4H4O9.2Na.8H2O/c5-1-9-3(7)11-2(6)12-4(8,10-1)13-3;;;;;;;;;;/h5-8H;;;8*1H2/q;2*+1;;;;;;;;

> <INCHI_KEY>
IKVFRZBTOKCMKG-UHFFFAOYSA-N

> <FORMULA>
B4H20Na2O17

> <MOLECULAR_WEIGHT>
381.372

> <EXACT_MASS>
382.086810428

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.087048807266259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium bicyclo[3.3.1]tetraboroxane-1,3,5,7-tetrol octahydrate

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
127.07000000000002

> <JCHEM_REFRACTIVITY>
17.0094

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
disodium bicyclo[3.3.1]tetraboroxane-1,3,5,7-tetrol octahydrate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337796 (Borax)
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PDB for NP0337796 (Borax)
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       1.765  -1.554   0.000  0.00  0.00           O+0
HETATM    2  B   UNK     0       0.495  -0.706   0.000  0.00  0.00           B+0
HETATM    3  O   UNK     0      -0.918  -1.554   0.000  0.00  0.00           O+0
HETATM    4  B   UNK     0      -2.330  -0.847   0.000  0.00  0.00           B+0
HETATM    5  O   UNK     0      -3.036  -2.118   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.495   0.846   0.000  0.00  0.00           O+0
HETATM    7  B   UNK     0      -0.776   1.693   0.000  0.00  0.00           B+0
HETATM    8  O   UNK     0      -1.624   0.423   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.071   3.106   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.600   0.001   0.000  0.00  0.00           O+0
HETATM   11  B   UNK     0      -3.600   1.553   0.000  0.00  0.00           B+0
HETATM   12  O   UNK     0      -2.188   2.400   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -4.872   2.400   0.000  0.00  0.00           O+0
HETATM   14 Na   UNK     0       4.731  -2.966   0.000  0.00  0.00          Na+1
HETATM   15  O   UNK     0       3.600  -0.989   0.000  0.00  0.00           O+0
HETATM   16 Na   UNK     0       3.459  -3.672   0.000  0.00  0.00          Na+1
HETATM   17  O   UNK     0       4.872  -0.282   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.753   0.423   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.448   0.705   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.753   1.835   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.872   2.400   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.459   2.965   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.448   3.672   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8   10                                             
CONECT    5    4                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8    9   12                                             
CONECT    8    4    7                                                       
CONECT    9    7                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12    7   11                                                       
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   28    0
END

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3D PDB for NP0337796 (Borax)
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SMILES for NP0337796 (Borax)
O.O.O.O.O.O.O.O.[Na+].[Na+].OB1O[B]2(O)OB(O)O[B](O)(O1)O2
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INCHI for NP0337796 (Borax)
InChI=1S/B4H4O9.2Na.8H2O/c5-1-9-3(7)11-2(6)12-4(8,10-1)13-3;;;;;;;;;;/h5-8H;;;8*1H2/q;2*+1;;;;;;;;
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Synonyms
ValueSource
Borax decahydrateHMDB
Disodium tetraborate decahydrateHMDB
JaikinHMDB
Na2[b4O5(OH)4].8H2OHMDB
Sodium borate decahydrateHMDB
Sodium borate, acsHMDB
Sodium borate, jan, usanHMDB
Sodium tetraborate decahydrateHMDB
TincalHMDB
Chemical FormulaB4H20Na2O17
Average Mass381.3720 Da
Monoisotopic Mass382.08681 Da
IUPAC Namedisodium bicyclo[3.3.1]tetraboroxane-1,3,5,7-tetrol octahydrate
Traditional Namedisodium bicyclo[3.3.1]tetraboroxane-1,3,5,7-tetrol octahydrate
CAS Registry NumberNot Available
SMILES
O.O.O.O.O.O.O.O.[Na+].[Na+].OB1O[B]2(O)OB(O)O[B](O)(O1)O2
InChI Identifier
InChI=1S/B4H4O9.2Na.8H2O/c5-1-9-3(7)11-2(6)12-4(8,10-1)13-3;;;;;;;;;;/h5-8H;;;8*1H2/q;2*+1;;;;;;;;
InChI KeyIKVFRZBTOKCMKG-UHFFFAOYSA-N
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 alkali metal borates. These are inorganic compounds in which the largest oxoanion is borate, and in which the heaviest atom not in an oxoanion is an alkali metal.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassAlkali metal oxoanionic compounds  
Sub ClassAlkali metal borates  
Direct ParentAlkali metal borates  
Alternative Parents
Substituents
  • Borate
    • 

  • Alkali metal borate
    • 

  • Inorganic oxide
    • 

  • Inorganic salt
    • 

  • Inorganic metalloid salt
Molecular FrameworkNot Available
External DescriptorsNot Available
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
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area127.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity17.01 m³·mol⁻¹ChemAxon
Polarizability15.09 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036492  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015389  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBorax  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available