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Showing NP-Card for Boric acid (HBO2) (NP0338310)

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Record Information
Version2.0
Created at2024-09-11 14:50:54 UTC
Updated at2024-09-11 14:50:54 UTC
NP-MRD IDNP0338310
Secondary Accession NumbersNone
Natural Product Identification
Common NameBoric acid (HBO2)
DescriptionBoric acid (HBO2), also known as bate (hbo2) or bic acid (hbo2), belongs to the class of inorganic compounds known as metalloid oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a metalloid. Boric acid (HBO2) is possibly neutral.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338310 (Boric acid (HBO2))


  Mrv0541 05061308032D          

  3  2  0  0  0  0            999 V2000
    1.9520   -1.1270    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
M  END
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3D MOL for NP0338310 (Boric acid (HBO2))

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3D SDF for NP0338310 (Boric acid (HBO2))

  Mrv0541 05061308032D          

  3  2  0  0  0  0            999 V2000
    1.9520   -1.1270    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0338310

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OB=O

> <INCHI_IDENTIFIER>
InChI=1S/BHO2/c2-1-3/h2H

> <INCHI_KEY>
VGTPKLINSHNZRD-UHFFFAOYSA-N

> <FORMULA>
BHO2

> <MOLECULAR_WEIGHT>
43.818

> <EXACT_MASS>
44.006959742

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
3.4295616213056226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxoborinic acid

> <JCHEM_LOGP>
0.21240000000000014

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
4.0075

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
oxoborinic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338310 (Boric acid (HBO2))
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PDB for NP0338310 (Boric acid (HBO2))
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  B   UNK     0       3.644  -2.104   0.000  0.00  0.00           B+0
HETATM    2  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       4.977  -1.334   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END

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3D PDB for NP0338310 (Boric acid (HBO2))
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SMILES for NP0338310 (Boric acid (HBO2))
OB=O
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INCHI for NP0338310 (Boric acid (HBO2))
InChI=1S/BHO2/c2-1-3/h2H
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View in JSmol
Synonyms
ValueSource
bate (HBO2)Generator
bic acid (HBO2)Generator
BHO2HMDB
boric acid?HMDB
e284HMDB
HBO2HMDB
Metaboric acidHMDB
Metaboric acid (hbo2)HMDB
OxoborinateGenerator
Chemical FormulaBHO2
Average Mass43.8180 Da
Monoisotopic Mass44.00696 Da
IUPAC Nameoxoborinic acid
Traditional Nameoxoborinic acid
CAS Registry NumberNot Available
SMILES
OB=O
InChI Identifier
InChI=1S/BHO2/c2-1-3/h2H
InChI KeyVGTPKLINSHNZRD-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 metalloid oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a metalloid.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassMetalloid organides  
Sub ClassMetalloid oxides  
Direct ParentMetalloid oxides  
Alternative Parents
Substituents
  • Metalloid oxide
    • 

  • 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
logP0.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity4.01 m³·mol⁻¹ChemAxon
Polarizability3.43 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034769  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013322  
KNApSAcK IDNot Available
Chemspider ID22900  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24492  
PDB IDNot Available
ChEBI ID30172  
Good Scents IDNot Available
References
General ReferencesNot Available