Potassium hydrogen oxalate (CED0003121)

Record Information

Version

1.0

Creation Date

2016-05-19 03:11:03 UTC

Update Date

2026-04-05 17:02:44 UTC

Accession Number

CHEM009780

Identification

Common Name

Potassium hydrogen oxalate

Class

Small Molecule

Description

Potassium hydrogen oxalate belongs to the dicarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. It has the formula C2HKO4 and an average molecular weight of 128.12 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Potassium hydrogen oxalic acid	Generator
Potassium binoxylic acid	Generator

Chemical Formula

C₂HKO₄

Average Molecular Mass

128.124 g/mol

Monoisotopic Mass

127.951 g/mol

CAS Registry Number

127-95-7

IUPAC Name

potassium hydrogen oxalate

Traditional Name

potassium hydrogen oxalate

SMILES

[K+].OC(=O)C([O-])=O

InChI Identifier

InChI=1S/C2H2O4.K/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+1/p-1

InChI Key

JMTCDHVHZSGGJA-UHFFFAOYSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Carboxylic acid salt
Organic alkali metal salt
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic potassium salt
Organic salt
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	133 g/L	ALOGPS
logP	-0.29	ALOGPS
logP	-0.26	ChemAxon
logS	0.02	ALOGPS
pKa (Strongest Acidic)	1.36	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.43 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	25.28 m³·mol⁻¹	ChemAxon
Polarizability	5.84 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00b9-7900000000-05f62d7d79c550c88fea	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00fr-9300000000-4e7c58fbe7e8f2b87713	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-9000000000-6bf0af8cb72d8733d953	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-89fb77356efb67db3356	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-89fb77356efb67db3356	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-89fb77356efb67db3356	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
8883.0	Log mg/kg	[5000:16000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
664	Fire Fighting Gels	Fire suppression systems & agents	Not Available
665	Fire Extinguishers	Fire suppression systems & agents	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	3-isopropylmalate dehydrogenase	Q5SIY4	Thermus thermophilus	Predicted (SEA)	0.0778492
Click to view 3D structure	Egl nine homolog 1	Q9GZT9	Humans	Predicted (SEA)	128.918
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	1551.77
Click to view 3D structure	Fumarate hydratase, mitochondrial	P10173	Sus scrofa	Predicted (SEA)	0.389246
Click to view 3D structure	Olfactory receptor 51E2	Q9H255	Humans	Predicted (SEA)	4.28171
Click to view 3D structure	Beta-lactamase VIM-1	Q9XAY4	Pseudomonas aeruginosa	Predicted (SEA)	3.26967
Click to view 3D structure	Alpha carbonic anhydrase	B5SU02	Stylophora pistillata	Predicted (SEA)	195.168
Click to view 3D structure	Prolyl 4-hydroxylase subunit alpha-1	P54001	Rattus norvegicus	Predicted (SEA)	4.04816
Click to view 3D structure	Asc-type amino acid transporter 1	P63116	Rat	Predicted (SEA)	13.8572
Click to view 3D structure	Sodium- and chloride-dependent GABA transporter 2	P31646	Rattus norvegicus	Predicted (SEA)	15.1806
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	4597.85
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	5169.81
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	4474.77
Click to view 3D structure	Lysine-specific demethylase 5C	P41229	Humans	Predicted (SEA)	1769.75
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	4548.65
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	3719.4
Click to view 3D structure	Free fatty acid receptor 3	B2GV46	Rattus norvegicus	Predicted (SEA)	2.56902
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P39086	Humans	Predicted (SEA)	310.073
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	3969.3
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	4202.77
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	1998.86
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	4943.58
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	4708.17
Click to view 3D structure	Succinate receptor 1	Q99MT6	Mus musculus	Predicted (SEA)	51.1469
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	4360.65