Showing metabocard for HClO (MMDBc0032101)

Pharmaceutical
Xenobiotic
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-11-18 02:02:20 UTC
Update Date2025-11-05 17:13:04 UTC
Metabolite IDMMDBc0032101
Metabolite Identification
Common NameHClO
DescriptionHClO is a reactive metabolite classified as a halogenated compound, specifically a hypochlorite. Its chemical structure features a chlorine atom bonded to a hydroxyl group, making it a potent oxidizing agent. HClO plays a significant role in various biochemical pathways, particularly in the context of oxidative stress, where it is generated as a reactive oxygen species (ROS) during inflammatory responses. This compound is implicated in the pathogenesis of diabetes, as oxidative stress driven by HClO and hydrogen peroxide (H2O2) contributes to the onset and progression of the disease and its complications (PMID:41169451 ). Moreover, HClO is involved in neurodegenerative diseases such as Alzheimer's, where its elevated production is associated with the presence of amyloid-β (Aβ) plaques in the brain (PMID:41165744 ). Recent studies have developed innovative fluorescent probes that enable the simultaneous detection of HClO and Aβ aggregates, providing insights into their biological functions and interactions in disease contexts (PMID:41165744 ). These advancements highlight the importance of HClO in both cellular signaling and pathological processes, underscoring its relevance in biomedical research.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9a94dbbcb8>


  Mrv1652305171807182D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f9a94dbbcb8>

HMDB0059650
     RDKit          3D
HClO
  3  2  0  0  0  0  0  0  0  0999 V2000
   -0.3177    0.4450   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766   -0.1276    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9589   -0.3174   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f9a94dbbcb8>


  Mrv1652305171807182D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032101

> <DATABASE_NAME>
MIME

> <SMILES>
OCl

> <INCHI_IDENTIFIER>
InChI=1S/ClHO/c1-2/h2H

> <INCHI_KEY>
QWPPOHNGKGFGJK-UHFFFAOYSA-N

> <FORMULA>
ClHO

> <MOLECULAR_WEIGHT>
52.46

> <EXACT_MASS>
51.971592361

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
3.4948286075623303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hypochlorous acid

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
0.31819389766666667

> <ALOGPS_LOGS>
0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9270968931592

> <JCHEM_PKA_STRONGEST_BASIC>
-5.892487818932165

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
8.7009

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hypochlorous acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9a94dbbcb8>

HMDB0059650
     RDKit          3D
HClO
  3  2  0  0  0  0  0  0  0  0999 V2000
   -0.3177    0.4450   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766   -0.1276    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9589   -0.3174   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
M  END
Download

PDB for #<Metabolite:0x00007f9a94dbbcb8>

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1 Cl   UNK     0       1.540   0.000   0.000  0.00  0.00          Cl+0
HETATM    2  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1                                                            
MASTER        0    0    0    0    0    0    0    0    2    0    2    0
END
Download

3D PDB for #<Metabolite:0x00007f9a94dbbcb8>

COMPND    HMDB0001050
HETATM    1  O1  UNL     1      -0.332   0.460  -0.000  1.00  0.00           O  
HETATM    2 CL1  UNL     1       1.262  -0.125   0.000  1.00  0.00          CL  
HETATM    3  H1  UNL     1      -0.929  -0.335  -0.000  1.00  0.00           H  
CONECT    1    2    3
END
Download

SMILES for #<Metabolite:0x00007f9a94dbbcb8>

OCl
Download

INCHI for #<Metabolite:0x00007f9a94dbbcb8>

InChI=1S/ClHO/c1-2/h2H
Download
Synonyms
ValueSource
[ClOH]ChEBI
Chlor(I)-saeureChEBI
HClOChEBI
HOClChEBI
Hypochloric acidChEBI
Hypochlorige saeureChEBI
HypochlateGenerator
Hypochlic acidGenerator
Hypochlorous acidsHMDB
HypochloriteMeSH, KEGG
Molecular FormulaClHO
Average Mass52.46
Monoisotopic Mass51.971592361
IUPAC Namehypochlorous acid
Traditional Namehypochlorous acid
CAS Registry NumberNot Available
SMILES
OCl
InChI Identifier
InChI=1S/ClHO/c1-2/h2H
InChI KeyQWPPOHNGKGFGJK-UHFFFAOYSA-N