Showing metabocard for Ammonium chloride (MMDBc0033509)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:51:35 UTC
Update Date2024-09-28 01:02:29 UTC
Metabolite IDMMDBc0033509
Metabolite Identification
Common NameAmmonium chloride
DescriptionAmmonium chloride is an inorganic compound with the formula NH4Cl. It is a white crystalline salt that is highly soluble in water. In several countries ammonium chloride is known as sal ammoniac and used as food additive. The E number for ammonium chloride used as a food additive is E510. Ammonium chloride is used to spice up dark sweets called salty liquorice, in baking to give cookies a very crisp texture, and in the flavouring Salmiakki Koskenkorva for vodkas.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fca3c7e8278>


  Mrv1652312151617372D          

  2  0  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
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3D MOL for #<Metabolite:0x00007fca3c7e8278>

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3D SDF for #<Metabolite:0x00007fca3c7e8278>

  Mrv1652312151617372D          

  2  0  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
MMDBc0033509

> <DATABASE_NAME>
MIME

> <SMILES>
[NH4+].[Cl-]

> <INCHI_IDENTIFIER>
InChI=1S/ClH.H3N/h1H;1H3

> <INCHI_KEY>
NLXLAEXVIDQMFP-UHFFFAOYSA-N

> <FORMULA>
ClH4N

> <MOLECULAR_WEIGHT>
53.49

> <EXACT_MASS>
53.0032268

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
2.3881688999999993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ammonium chloride

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
0.6123387216666667

> <ALOGPS_LOGS>
0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.000000000000001

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
5.6156

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ammonium chloride

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007fca3c7e8278>
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PDB for #<Metabolite:0x00007fca3c7e8278>
HEADER    PROTEIN                                 15-DEC-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-DEC-16         0                                  
HETATM    1 Cl   UNK     0       0.770   0.000   0.000  0.00  0.00          Cl-1
HETATM    2  N   UNK     0      -0.770   0.000   0.000  0.00  0.00           N+1
MASTER        0    0    0    0    0    0    0    0    2    0    0    0
END

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3D PDB for #<Metabolite:0x00007fca3c7e8278>
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SMILES for #<Metabolite:0x00007fca3c7e8278>
[NH4+].[Cl-]
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INCHI for #<Metabolite:0x00007fca3c7e8278>
InChI=1S/ClH.H3N/h1H;1H3
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Synonyms
ValueSource
[NH4]CLChEBI
AmmoniumchloridChEBI
Azanium chlorideChEBI
NH4CLChEBI
Conclyte-aKegg
Ammoniac, salMeSH
Sal ammoniacMeSH
Chloride, ammoniumMeSH
Molecular FormulaClH4N
Average Mass53.49
Monoisotopic Mass53.0032268
IUPAC Nameammonium chloride
Traditional Nameammonium chloride
CAS Registry Number12125-02-9
SMILES
[NH4+].[Cl-]
InChI Identifier
InChI=1S/ClH.H3N/h1H;1H3
InChI KeyNLXLAEXVIDQMFP-UHFFFAOYSA-N