MiMeDB: Showing metabocard for HClO (MMDBc0032101)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 02:02:20 UTC

Update Date

2024-10-07 03:53:43 UTC

Metabolite ID

MMDBc0032101

Metabolite Identification

Common Name

HClO

Description

NULL

Structure

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

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

Molecular Formula

ClHO

Average Mass

52.46

Monoisotopic Mass

51.971592361

IUPAC Name

hypochlorous acid

Traditional Name

hypochlorous acid

CAS Registry Number

Not Available

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 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	512 g/L	ALOGPS
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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-9000000000-6b032789f452447eaa10	2017-09-20	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-9000000000-5de344503979a4f5b010	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-9000000000-5de344503979a4f5b010	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9000000000-5de344503979a4f5b010	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-9000000000-f4c1e86745fdf19ff4df	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-9000000000-f4c1e86745fdf19ff4df	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-9000000000-f4c1e86745fdf19ff4df	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-9000000000-d78b6f01c475dbf24343	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-9000000000-d78b6f01c475dbf24343	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-9000000000-d78b6f01c475dbf24343	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-9000000000-c8d2354022f1fa29e0c4	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-9000000000-c8d2354022f1fa29e0c4	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9000000000-c8d2354022f1fa29e0c4	2021-09-23	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0004280	Hydrogen peroxide	HClO	peroxiredoxin 6	VMH	10753880
MMDBr0004281	Hydrogen peroxide	HClO	lactoperoxidase	VMH	10753880
MMDBr0004282	Hydrogen peroxide	HClO	myeloperoxidase	VMH	10753880
MMDBr0004283	Hydrogen peroxide	HClO	myeloperoxidase	VMH	10753880
MMDBr0004284	HClO	Nitryl Chloride	peroxiredoxin 6	VMH	9450756
MMDBr0004285	HClO	Nitryl Chloride	lactoperoxidase	VMH	9450756
MMDBr0004286	HClO	Nitryl Chloride	myeloperoxidase	VMH	9450756
MMDBr0004287	HClO	Nitryl Chloride	myeloperoxidase	VMH	9450756

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Activity	Data Source	Reference
Not Available	Antimicrobial	U.S. Environmental Protection Agency	CompTox
Drugs	Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0001050

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

References

Synthesis Reference

Not Available

General References

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. doi: 10.1016/S0099-2399(06)81725-5. [PubMed:1812208 ]
Keller MS: Re: sternal cupping. Radiology. 1982 Dec;145(3):854. doi: 10.1148/radiology.145.3.854-b. [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. doi: 10.1016/0278-6915(94)90162-7. [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. doi: 10.1016/0306-9877(94)90094-9. [PubMed:8057971 ]
Panasenko OM: The mechanism of the hypochlorite-induced lipid peroxidation. Biofactors. 1997;6(2):181-90. doi: 10.1002/biof.5520060212. [PubMed:9260000 ]
Rutala WA, Weber DJ: Uses of inorganic hypochlorite (bleach) in health-care facilities. Clin Microbiol Rev. 1997 Oct;10(4):597-610. doi: 10.1128/CMR.10.4.597. [PubMed:9336664 ]
Clarkson RM, Moule AJ: Sodium hypochlorite and its use as an endodontic irrigant. Aust Dent J. 1998 Aug;43(4):250-6. doi: 10.1111/j.1834-7819.1998.tb00173.x. [PubMed:9775472 ]
Eventov VL, Andrianova MIu, Kukaeva EA: [Detoxication and disinfection by sodium hypochlorite]. Med Tekh. 1998 Nov-Dec;(6):36-9. [PubMed:9949989 ]
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. doi: 10.1023/a:1017926309665. [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. doi: 10.1007/s00726-003-0016-x. 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. doi: 10.1016/j.ijheh.2005.11.004. 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. doi: 10.1038/bdj.2007.374. [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 ]

Showing metabocard for HClO (MMDBc0032101)

MOL for #<Metabolite:0x00007fdb7088e0e8>

3D MOL for #<Metabolite:0x00007fdb7088e0e8>

3D SDF for #<Metabolite:0x00007fdb7088e0e8>

3D-SDF for #<Metabolite:0x00007fdb7088e0e8>

PDB for #<Metabolite:0x00007fdb7088e0e8>

3D PDB for #<Metabolite:0x00007fdb7088e0e8>

SMILES for #<Metabolite:0x00007fdb7088e0e8>

INCHI for #<Metabolite:0x00007fdb7088e0e8>

Structure for #<Metabolite:0x00007fdb7088e0e8>

3D Structure for #<Metabolite:0x00007fdb7088e0e8>