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Showing NP-Card for Ammonium benzoate (NP0336799)

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Record Information
Version2.0
Created at2024-09-11 07:52:19 UTC
Updated at2024-09-11 07:52:19 UTC
NP-MRD IDNP0336799
Secondary Accession NumbersNone
Natural Product Identification
Common NameAmmonium benzoate
DescriptionAmmonium benzoate belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. Ammonium benzoate is a weakly acidic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336799 (Ammonium benzoate)


  Mrv0541 02241215112D          

 10  9  0  0  0  0            999 V2000
   -1.0300   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314    1.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    1.4443    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0314    0.1796    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  2   9  -1  10   1
M  END
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3D MOL for NP0336799 (Ammonium benzoate)

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3D SDF for NP0336799 (Ammonium benzoate)

  Mrv0541 02241215112D          

 10  9  0  0  0  0            999 V2000
   -1.0300   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314    1.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    1.4443    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0314    0.1796    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  2   9  -1  10   1
M  END
> <DATABASE_ID>
NP0336799

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[NH4+].[O-]C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O2.H3N/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);1H3

> <INCHI_KEY>
VWSRWGFGAAKTQG-UHFFFAOYSA-N

> <FORMULA>
C7H9NO2

> <MOLECULAR_WEIGHT>
139.1519

> <EXACT_MASS>
139.063328537

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.523787293018447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ammonium benzoate

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.630828724

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.07523327743486

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
44.151300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ammonium benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336799 (Ammonium benzoate)
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PDB for NP0336799 (Ammonium benzoate)
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  C   UNK     0      -1.923  -0.384   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.923  -1.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.589  -2.696   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.741  -1.925   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.741  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.589   0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.589   1.925   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.925   2.696   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.746   2.696   0.000  0.00  0.00           O-1
HETATM   10  N   UNK     0       1.925   0.335   0.000  0.00  0.00           N+1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0336799 (Ammonium benzoate)
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SMILES for NP0336799 (Ammonium benzoate)
[NH4+].[O-]C(=O)C1=CC=CC=C1
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INCHI for NP0336799 (Ammonium benzoate)
InChI=1S/C7H6O2.H3N/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);1H3
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Synonyms
ValueSource
Ammonium benzoic acidGenerator
Chemical FormulaC7H9NO2
Average Mass139.1519 Da
Monoisotopic Mass139.06333 Da
IUPAC Nameammonium benzoate
Traditional Nameammonium benzoate
CAS Registry NumberNot Available
SMILES
[NH4+].[O-]C(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C7H6O2.H3N/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);1H3
InChI KeyVWSRWGFGAAKTQG-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 organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzoic acids and derivatives  
Direct ParentBenzoic acids  
Alternative Parents
Substituents
  • Benzoic acid
    • 

  • Benzoyl
    • 

  • Carboxylic acid salt
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
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
logP1.12ALOGPS
logP1.63ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)4.08ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.15 m³·mol⁻¹ChemAxon
Polarizability11.52 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033388  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011419  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAmmonium benzoate  
METLIN IDNot Available
PubChem Compound15830  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available