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Showing NP-Card for Ammonium acetate (NP0338358)

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Record Information
Version2.0
Created at2024-09-11 15:03:33 UTC
Updated at2024-09-11 15:03:33 UTC
NP-MRD IDNP0338358
Secondary Accession NumbersNone
Natural Product Identification
Common NameAmmonium acetate
DescriptionAmmonium acetate, also known as ACONH4 or CH3CO2NH4, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Ammonium acetate is a weakly acidic compound (based on its pKa). It is available commercially, and depending on grade, can be rather inexpensive. It is a white solid, which can be derived from the reaction of ammonia and acetic acid. ; In this reaction, a salt is converted to two molecular species, which is a relatively uncommon conversion at mild temperatures. Ammonium acetate is a chemical compound with the formula CH3COONH4.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338358 (Ammonium acetate)


  Mrv0541 02241220362D          

  5  3  0  0  0  0            999 V2000
   -1.1139    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237   -0.7151    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1237    0.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -0.6326    0.0000 N   0  3  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  4  2  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
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3D MOL for NP0338358 (Ammonium acetate)

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3D SDF for NP0338358 (Ammonium acetate)

  Mrv0541 02241220362D          

  5  3  0  0  0  0            999 V2000
   -1.1139    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237   -0.7151    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1237    0.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -0.6326    0.0000 N   0  3  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  4  2  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <DATABASE_ID>
NP0338358

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O2.H3N/c1-2(3)4;/h1H3,(H,3,4);1H3

> <INCHI_KEY>
USFZMSVCRYTOJT-UHFFFAOYSA-N

> <FORMULA>
C2H7NO2

> <MOLECULAR_WEIGHT>
77.0825

> <EXACT_MASS>
77.047678473

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
4.955940651539537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ammonium acetate

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.2233457143333334

> <ALOGPS_LOGS>
0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.543439679000835

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
23.480800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ammonium acetate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338358 (Ammonium acetate)
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PDB for NP0338358 (Ammonium acetate)
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      -2.079   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.539   0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.231  -1.335   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0       0.231   1.335   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       2.079  -1.181   0.000  0.00  0.00           N+1
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    6    0
END

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3D PDB for NP0338358 (Ammonium acetate)
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SMILES for NP0338358 (Ammonium acetate)
[NH4+].CC([O-])=O
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INCHI for NP0338358 (Ammonium acetate)
InChI=1S/C2H4O2.H3N/c1-2(3)4;/h1H3,(H,3,4);1H3
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View in JSmol
Synonyms
ValueSource
Acetic acid, ammonium saltChEBI
AcONH4ChEBI
Ammonium ethanoateChEBI
Azanium acetateChEBI
CH3CO2NH4ChEBI
CH3COONH4ChEBI
e 264ChEBI
e-264ChEBI
e264ChEBI
INS no. 264ChEBI
NH4OAcChEBI
Acetate, ammonium saltGenerator
Ammonium ethanoic acidGenerator
Azanium acetic acidGenerator
Ammonium acetic acidGenerator
Chemical FormulaC2H7NO2
Average Mass77.0825 Da
Monoisotopic Mass77.04768 Da
IUPAC Nameammonium acetate
Traditional Nameammonium acetate
CAS Registry NumberNot Available
SMILES
[NH4+].CC([O-])=O
InChI Identifier
InChI=1S/C2H4O2.H3N/c1-2(3)4;/h1H3,(H,3,4);1H3
InChI KeyUSFZMSVCRYTOJT-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 carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassCarboxylic acids  
Direct ParentCarboxylic acids  
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
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-0.29ALOGPS
logP-0.22ChemAxon
logS0.8ALOGPS
pKa (Strongest Acidic)4.54ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity23.48 m³·mol⁻¹ChemAxon
Polarizability4.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031485  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008063  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAmmonium_acetate  
METLIN IDNot Available
PubChem Compound12432  
PDB IDNot Available
ChEBI ID62947  
Good Scents IDNot Available
References
General ReferencesNot Available