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Showing metabocard for Hypochlorite (HMDB0001050)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:25 UTC
HMDB IDHMDB0001050
Secondary Accession Numbers
  • HMDB01050
Metabolite Identification
Common NameHypochlorite
DescriptionThe hypochlorite ion is ClO-. A hypochlorite compound is a chemical compound containing this group. Hypochlorite is a strong oxidant. About 28% of oxygen consumed by phagocytes upon activation participates in its generation. Hypochlorite reacts with H2O2 producing singlet oxygen (1O2) - a strong initiator of Lipid peroxidation. O-sub 2, along with H2O2 can serve as the substrate for myeloperoxidase. When this takes place, Hypochlorite is formed. Hypochlorite is able to modify antioxidants incorporated into lipoproteins such as Alpha-tocopherol, Beta-carotene, lycopene, and ubiquinol-10. It is also able to modify a number of proteins which possess antioxidant functions such as ceruloplasmin, transferrin, superoxide dismutase, and catalase. Active myeloperoxidase is found at sites of atherosclerotic damage to the arterial vessel wall in humans. Lipid peroxidation is known to contribute to the development of pathological processes, among them atherosclerosis. The present hypothesis is that blood lipoproteins modified by Lipid peroxidation play a key role in the pathogenesis of this disease. One of the possible reasons for the appearance of oxidized blood lipoproteins in blood is the interaction of native blood lipoproteins with the reactive oxygen species generated by stimulated neutrophils, monocytes and other cells. The main reaction of Hypochlorite with unsaturated lipid is probably the generation of chlorohydrins. However, this reaction is not accompanied by generation of free radicals and Lipid peroxidation. This reaction is accompanied by the production of free radicals (but not singlet oxygen), probably alkoxyl radicals, which may play a role in the initiation of Hypochlorite-induced Lipid peroxidation. (PMID: 9260000 , Biofactors. 1997;6(2):181-90.).
Structure
Data?1676999725
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001050 (Hypochlorite)


  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
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3D MOL for HMDB0001050 (Hypochlorite)

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
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3D SDF for HMDB0001050 (Hypochlorite)


  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>
HMDB0001050

> <DATABASE_NAME>
hmdb

> <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

$$$$
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3D-SDF for HMDB0001050 (Hypochlorite)

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
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PDB for HMDB0001050 (Hypochlorite)

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
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3D PDB for HMDB0001050 (Hypochlorite)

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
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SMILES for HMDB0001050 (Hypochlorite)

OCl
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INCHI for HMDB0001050 (Hypochlorite)

InChI=1S/ClHO/c1-2/h2H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[ClOH]ChEBI
Chlor(I)-saeureChEBI
HClOChEBI
HOClChEBI
Hypochloric acidChEBI
Hypochlorige saeureChEBI
HypochlateGenerator
Hypochlic acidGenerator
Hypochlorous acidsHMDB
HypochloriteMeSH, KEGG
Chemical FormulaClHO
Average Molecular Weight52.46
Monoisotopic Molecular Weight51.971592361
IUPAC Namehypochlorous acid
Traditional Namehypochlorous acid
CAS Registry Number14380-61-1
SMILES
OCl
InChI Identifier
InChI=1S/ClHO/c1-2/h2H
InChI KeyQWPPOHNGKGFGJK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as non-metal hypochlorites. These are inorganic non-metallic compounds containing a hypochlorite as its largest oxoanion.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
Sub ClassNon-metal hypochlorites
Direct ParentNon-metal hypochlorites
Alternative ParentsNot Available
Substituents
  • Non-metal hypochlorite
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.37ALOGPS
logP0.32ChemAxon
logS0.99ALOGPS
pKa (Strongest Acidic)7.93ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity8.7 m³·mol⁻¹ChemAxon
Polarizability3.49 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+116.22830932474
DeepCCS[M-H]-114.36730932474
DeepCCS[M-2H]-149.72630932474
DeepCCS[M+Na]+123.78130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HypochloriteOCl900.2Standard polar33892256
HypochloriteOCl338.5Standard non polar33892256
HypochloriteOCl394.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hypochlorite GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-9000000000-6b032789f452447eaa102017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hypochlorite GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hypochlorite GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hypochlorite GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hypochlorite 10V, Positive-QTOFsplash10-0udi-9000000000-5de344503979a4f5b0102015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hypochlorite 20V, Positive-QTOFsplash10-0udi-9000000000-5de344503979a4f5b0102015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hypochlorite 40V, Positive-QTOFsplash10-0udi-9000000000-5de344503979a4f5b0102015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hypochlorite 10V, Negative-QTOFsplash10-0udi-9000000000-f4c1e86745fdf19ff4df2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hypochlorite 20V, Negative-QTOFsplash10-0udi-9000000000-f4c1e86745fdf19ff4df2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hypochlorite 40V, Negative-QTOFsplash10-0udi-9000000000-f4c1e86745fdf19ff4df2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hypochlorite 10V, Negative-QTOFsplash10-0udi-9000000000-d78b6f01c475dbf243432021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hypochlorite 20V, Negative-QTOFsplash10-0udi-9000000000-d78b6f01c475dbf243432021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hypochlorite 40V, Negative-QTOFsplash10-0udi-9000000000-d78b6f01c475dbf243432021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hypochlorite 10V, Positive-QTOFsplash10-0udi-9000000000-c8d2354022f1fa29e0c42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hypochlorite 20V, Positive-QTOFsplash10-0udi-9000000000-c8d2354022f1fa29e0c42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hypochlorite 40V, Positive-QTOFsplash10-0udi-9000000000-c8d2354022f1fa29e0c42021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022391
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC19697
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHypochlorous acid
METLIN IDNot Available
PubChem Compound24341
PDB IDNot Available
ChEBI ID24757
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceTaylor, M. C. Hypochlorites. (1926), US 1609328 19261207 CAN 21:2408 AN 1927:2408
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Ross MP, Spiller HA: Fatal ingestion of sodium hypochlorite bleach with associated hypernatremia and hyperchloremic metabolic acidosis. Vet Hum Toxicol. 1999 Apr;41(2):82-6. [PubMed:10192136 ]
  2. Panasenko OM, Sergienko VI: Hypochlorite, oxidative modification of plasma lipoproteins, and atherosclerosis. Bull Exp Biol Med. 2001 May;131(5):407-15. [PubMed:11550040 ]
  3. Hawkins CL, Pattison DI, Davies MJ: Hypochlorite-induced oxidation of amino acids, peptides and proteins. Amino Acids. 2003 Dec;25(3-4):259-74. Epub 2003 Jul 29. [PubMed:14661089 ]
  4. Zakharash MP, Malynovs'kyi SIu, Bytenko DI, Tsiura IuP, Rami AS: [Use of sodium hypochlorite in surgery]. Lik Sprava. 2005 Apr-May;(3):20-9. [PubMed:16025672 ]
  5. Clasen T, Edmondson P: Sodium dichloroisocyanurate (NaDCC) tablets as an alternative to sodium hypochlorite for the routine treatment of drinking water at the household level. Int J Hyg Environ Health. 2006 Mar;209(2):173-81. Epub 2006 Jan 4. [PubMed:16387550 ]
  6. Spencer HR, Ike V, Brennan PA: Review: the use of sodium hypochlorite in endodontics--potential complications and their management. Br Dent J. 2007 May 12;202(9):555-9. [PubMed:17496870 ]
  7. Mehdipour O, Kleier DJ, Averbach RE: Anatomy of sodium hypochlorite accidents. Compend Contin Educ Dent. 2007 Oct;28(10):544-6, 548, 550. [PubMed:18018389 ]
  8. Gatot A, Arbelle J, Leiberman A, Yanai-Inbar I: Effects of sodium hypochlorite on soft tissues after its inadvertent injection beyond the root apex. J Endod. 1991 Nov;17(11):573-4. [PubMed:1812208 ]
  9. Keller MS: Re: sternal cupping. Radiology. 1982 Dec;145(3):854. [PubMed:7146426 ]
  10. Racioppi F, Daskaleros PA, Besbelli N, Borges A, Deraemaeker C, Magalini SI, Martinez Arrieta R, Pulce C, Ruggerone ML, Vlachos P: Household bleaches based on sodium hypochlorite: review of acute toxicology and poison control center experience. Food Chem Toxicol. 1994 Sep;32(9):845-61. [PubMed:7927083 ]
  11. Avlicino AA, Newton CL: Proposal for experimental studies to evaluate sodium hypochlorite dialysate in retroviral treatment. Med Hypotheses. 1994 Mar;42(3):169-72. [PubMed:8057971 ]
  12. Panasenko OM: The mechanism of the hypochlorite-induced lipid peroxidation. Biofactors. 1997;6(2):181-90. [PubMed:9260000 ]
  13. Rutala WA, Weber DJ: Uses of inorganic hypochlorite (bleach) in health-care facilities. Clin Microbiol Rev. 1997 Oct;10(4):597-610. [PubMed:9336664 ]
  14. Clarkson RM, Moule AJ: Sodium hypochlorite and its use as an endodontic irrigant. Aust Dent J. 1998 Aug;43(4):250-6. [PubMed:9775472 ]
  15. Eventov VL, Andrianova MIu, Kukaeva EA: [Detoxication and disinfection by sodium hypochlorite]. Med Tekh. 1998 Nov-Dec;(6):36-9. [PubMed:9949989 ]