ContaminantDB: CALCIUM ACETATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:56:27 UTC

Update Date

2016-11-09 01:09:27 UTC

Accession Number

CHEM004935

Identification

Common Name

CALCIUM ACETATE

Class

Small Molecule

Description

The calcium salt of acetic acid. It is used, commonly as a hydrate, to treat hyperphosphataemia (excess phosphate in the blood) in patients with kidney disease: the calcium ion combines with dietary phosphate to form (insoluble) calcium phosphate, which is excreted in the faeces.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Acetate OF lime	ChEBI
Brown acetate OF lime	ChEBI
Ca(oac)2	ChEBI
Calcium ethanoate	ChEBI
Calcium(II) acetate	ChEBI
Gray acetate OF lime	ChEBI
Lime acetate	ChEBI
Lime pyrolignite	ChEBI
Phoslo	Kegg
Acetic acid OF lime	Generator
Brown acetic acid OF lime	Generator
Calcium ethanoic acid	Generator
Calcium(II) acetic acid	Generator
Gray acetic acid OF lime	Generator
Lime acetic acid	Generator
Calcium acetic acid	Generator
Acetic acid, calcium salt	MeSH
Acetic acid, calcium salt (2:1)	MeSH

Chemical Formula

C₄H₆CaO₄

Average Molecular Mass

158.166 g/mol

Monoisotopic Mass

157.989 g/mol

CAS Registry Number

62-54-4

IUPAC Name

calcium diacetate

Traditional Name

calcium diacetate

SMILES

[Ca++].CC([O-])=O.CC([O-])=O

InChI Identifier

InChI=1S/2C2H4O2.Ca/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2

InChI Key

VSGNNIFQASZAOI-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acids

Direct Parent

Carboxylic acids

Alternative Parents

Substituents

Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Not Available

External Descriptors

calcium salt (CHEBI:3310 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	147 g/L	ALOGPS
logP	0.24	ALOGPS
logP	-0.22	ChemAxon
logS	-0.03	ALOGPS
pKa (Strongest Acidic)	4.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.13 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	23.48 m³·mol⁻¹	ChemAxon
Polarizability	4.96 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB00258

HMDB ID

HMDB0303554

FooDB ID

FDB015443

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

5890

ChEBI ID

3310

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

CALCIUM ACETATE (CHEM004935)

Structure for CHEM004935: CALCIUM ACETATE