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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2023-02-21 17:15:25 UTC

HMDB ID

HMDB0001050

Secondary Accession Numbers

HMDB01050

Metabolite Identification

Common Name

Hypochlorite

Description

The 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Value	Source
[ClOH]	ChEBI
Chlor(I)-saeure	ChEBI
HClO	ChEBI
HOCl	ChEBI
Hypochloric acid	ChEBI
Hypochlorige saeure	ChEBI
Hypochlate	Generator
Hypochlic acid	Generator
Hypochlorous acids	HMDB
Hypochlorite	MeSH, KEGG

Chemical Formula

ClHO

Average Molecular Weight

52.46

Monoisotopic Molecular Weight

51.971592361

IUPAC Name

hypochlorous acid

Traditional Name

hypochlorous acid

CAS Registry Number

14380-61-1

SMILES

OCl

InChI Identifier

InChI=1S/ClHO/c1-2/h2H

InChI Key

QWPPOHNGKGFGJK-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.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Non-metal oxoanionic compounds

Sub Class

Non-metal hypochlorites

Direct Parent

Non-metal hypochlorites

Alternative Parents

Not Available

Substituents

Non-metal hypochlorite

Molecular Framework

Not Available

External Descriptors

reactive oxygen species (CHEBI:24757 )
chlorine oxoacid (CHEBI:24757 )
an inorganic compound (CPD-12799 )

Ontology

Not Available

Exogenous (HMDB: HMDB0059650)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.37	ALOGPS
logP	0.32	ChemAxon
logS	0.99	ALOGPS
pKa (Strongest Acidic)	7.93	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	8.7 m³·mol⁻¹	ChemAxon
Polarizability	3.49 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	116.228	30932474
DeepCCS	[M-H]-	114.367	30932474
DeepCCS	[M-2H]-	149.726	30932474
DeepCCS	[M+Na]+	123.781	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hypochlorite	OCl	900.2	Standard polar	33892256
Hypochlorite	OCl	338.5	Standard non polar	33892256
Hypochlorite	OCl	394.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hypochlorite GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-9000000000-6b032789f452447eaa10	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hypochlorite GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hypochlorite GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hypochlorite GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hypochlorite 10V, Positive-QTOF	splash10-0udi-9000000000-5de344503979a4f5b010	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hypochlorite 20V, Positive-QTOF	splash10-0udi-9000000000-5de344503979a4f5b010	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hypochlorite 40V, Positive-QTOF	splash10-0udi-9000000000-5de344503979a4f5b010	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hypochlorite 10V, Negative-QTOF	splash10-0udi-9000000000-f4c1e86745fdf19ff4df	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hypochlorite 20V, Negative-QTOF	splash10-0udi-9000000000-f4c1e86745fdf19ff4df	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hypochlorite 40V, Negative-QTOF	splash10-0udi-9000000000-f4c1e86745fdf19ff4df	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hypochlorite 10V, Negative-QTOF	splash10-0udi-9000000000-d78b6f01c475dbf24343	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hypochlorite 20V, Negative-QTOF	splash10-0udi-9000000000-d78b6f01c475dbf24343	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hypochlorite 40V, Negative-QTOF	splash10-0udi-9000000000-d78b6f01c475dbf24343	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hypochlorite 10V, Positive-QTOF	splash10-0udi-9000000000-c8d2354022f1fa29e0c4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hypochlorite 20V, Positive-QTOF	splash10-0udi-9000000000-c8d2354022f1fa29e0c4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hypochlorite 40V, Positive-QTOF	splash10-0udi-9000000000-c8d2354022f1fa29e0c4	2021-09-23	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022391

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C19697

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Hypochlorous acid

METLIN ID

Not Available

PubChem Compound

24341

PDB ID

Not Available

ChEBI ID

24757

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Taylor, M. C. Hypochlorites. (1926), US 1609328 19261207 CAN 21:2408 AN 1927:2408

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]
Panasenko OM, Sergienko VI: Hypochlorite, oxidative modification of plasma lipoproteins, and atherosclerosis. Bull Exp Biol Med. 2001 May;131(5):407-15. [PubMed:11550040 ]
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 ]
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 ]
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 ]
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 ]
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 ]
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 ]
Keller MS: Re: sternal cupping. Radiology. 1982 Dec;145(3):854. [PubMed:7146426 ]
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 ]
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 ]
Panasenko OM: The mechanism of the hypochlorite-induced lipid peroxidation. Biofactors. 1997;6(2):181-90. [PubMed:9260000 ]
Rutala WA, Weber DJ: Uses of inorganic hypochlorite (bleach) in health-care facilities. Clin Microbiol Rev. 1997 Oct;10(4):597-610. [PubMed:9336664 ]
Clarkson RM, Moule AJ: Sodium hypochlorite and its use as an endodontic irrigant. Aust Dent J. 1998 Aug;43(4):250-6. [PubMed:9775472 ]
Eventov VL, Andrianova MIu, Kukaeva EA: [Detoxication and disinfection by sodium hypochlorite]. Med Tekh. 1998 Nov-Dec;(6):36-9. [PubMed:9949989 ]

Showing metabocard for Hypochlorite (HMDB0001050)

MOL for HMDB0001050 (Hypochlorite)

3D MOL for HMDB0001050 (Hypochlorite)

3D SDF for HMDB0001050 (Hypochlorite)

3D-SDF for HMDB0001050 (Hypochlorite)

PDB for HMDB0001050 (Hypochlorite)

3D PDB for HMDB0001050 (Hypochlorite)

SMILES for HMDB0001050 (Hypochlorite)

INCHI for HMDB0001050 (Hypochlorite)

Structure for HMDB0001050 (Hypochlorite)

3D Structure for HMDB0001050 (Hypochlorite)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra