Showing metabocard for Hydrochloric acid (MMDBc0049916)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 22:46:13 UTC
Update Date2024-04-30 20:40:32 UTC
Metabolite IDMMDBc0049916
Metabolite Identification
Common NameHydrochloric acid
DescriptionHydrochloric acid, also known as HCl or hydrochloride, belongs to the class of inorganic compounds known as halogen hydrides. These are inorganic compounds in which the heaviest atom bonded to a hydrogen atom is a halogen. Hydrochloric acid is an extremely strong acidic compound (based on its pKa). Hydrochloric acid is a potentially toxic compound. A mononuclear parent hydride consisting of covalently bonded hydrogen and chlorine atoms.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fa4a8e84438>

313
  Mrv0541 02231219282D          

  1  0  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fa4a8e84438>

HMDB0002306
     RDKit          3D
Hydrochloric acid
  2  1  0  0  0  0  0  0  0  0999 V2000
    0.6908    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
M  END
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3D SDF for #<Metabolite:0x00007fa4a8e84438>

313
  Mrv0541 02231219282D          

  1  0  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0049916

> <DATABASE_NAME>
MIME

> <SMILES>
Cl

> <INCHI_IDENTIFIER>
InChI=1S/ClH/h1H

> <INCHI_KEY>
VEXZGXHMUGYJMC-UHFFFAOYSA-N

> <FORMULA>
ClH

> <MOLECULAR_WEIGHT>
36.461

> <EXACT_MASS>
35.976677739

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
2.652584946676328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hydrogen chloride

> <JCHEM_LOGP>
0.6123387216666667

> <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

> <JCHEM_REFRACTIVITY>
6.4155999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
hydrogen chloride

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fa4a8e84438>

HMDB0002306
     RDKit          3D
Hydrochloric acid
  2  1  0  0  0  0  0  0  0  0999 V2000
    0.6908    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
M  END
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PDB for #<Metabolite:0x00007fa4a8e84438>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 313                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0       3.080   0.000   0.000  0.00  0.00          Cl+0
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for #<Metabolite:0x00007fa4a8e84438>

COMPND    HMDB0002306
HETATM    1 CL1  UNL     1       0.691   0.000   0.000  1.00  0.00          CL  
HETATM    2  H1  UNL     1      -0.691   0.000   0.000  1.00  0.00           H  
CONECT    1    2
END
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SMILES for #<Metabolite:0x00007fa4a8e84438>

Cl
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INCHI for #<Metabolite:0x00007fa4a8e84438>

InChI=1S/ClH/h1H
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Synonyms
ValueSource
[HCL]ChEBI
Chlorure d'hydrogeneChEBI
ChlorwasserstoffChEBI
Cloruro de hidrogenoChEBI
HClChEBI
HydrochlorideChEBI
HydrogenchloridChEBI
WasserstoffchloridChEBI
Hydrogen chlorideKegg
HydrochlateGenerator
Hydrochlic acidGenerator
Anhydrous hydrochloric acidHMDB
Aqueous hydrogen chlorideHMDB
ChloraneHMDB
Chlorohydric acidHMDB
HCL]HMDB
Hydrochloric acid (JP15/nf)HMDB
Hydrochloric acid gasHMDB
Hydrogen chloric anhydrousHMDB
Hydrogen chloride (acid)HMDB
Hydrogen chloride (HCL)HMDB
Hydrogen chloride anhydrousHMDB
Marine acidHMDB
Muriatic acidHMDB
Spirit OF saltHMDB
Acid, muriaticHMDB
Acid, hydrochloricHMDB
Chloride, hydrogenHMDB
Molecular FormulaClH
Average Mass36.461
Monoisotopic Mass35.976677739
IUPAC Namehydrogen chloride
Traditional Namehydrogen chloride
CAS Registry Number7647-01-0
SMILES
Cl
InChI Identifier
InChI=1S/ClH/h1H
InChI KeyVEXZGXHMUGYJMC-UHFFFAOYSA-N