ContaminantDB: Calcium sulfate dihydrate

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:56:24 UTC

Update Date

2016-11-09 01:13:54 UTC

Accession Number

CHEM008995

Identification

Common Name

Calcium sulfate dihydrate

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
OECD HPV Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Calcium(II) sulfate, dihydrate (1:1:2)	ChEBI
CaSO4.2H2O	ChEBI
Sulfuric acid, calcium salt (1:1), dihydrate	ChEBI
Sulfuric acid, calcium(2+) salt, dihydrate	ChEBI
Calcium(II) sulfuric acid, dihydric acid (1:1:2)	Generator
Calcium(II) sulphate, dihydrate (1:1:2)	Generator
Calcium(II) sulphuric acid, dihydric acid (1:1:2)	Generator
Sulfate, calcium salt (1:1), dihydrate	Generator
Sulfuric acid, calcium salt (1:1), dihydric acid	Generator
Sulphate, calcium salt (1:1), dihydrate	Generator
Sulphuric acid, calcium salt (1:1), dihydric acid	Generator
Sulfate, calcium(2+) salt, dihydrate	Generator
Sulfuric acid, calcium(2+) salt, dihydric acid	Generator
Sulphate, calcium(2+) salt, dihydrate	Generator
Sulphuric acid, calcium(2+) salt, dihydric acid	Generator
Calcium sulfuric acid dihydric acid	Generator
Calcium sulphate dihydrate	Generator
Calcium sulphuric acid dihydric acid	Generator
Calcium sulfate (1:1), dihydrate	MeSH
Calcium sulfate (2:1)	MeSH
Stone, artificial dental	MeSH
Calcium sulfate	MeSH
Alabaster	MeSH
Calcium sulfate, hemihydrate	MeSH
Calcium sulfate, anhydrous	MeSH
Calcium sulphate	MeSH
Dental gypsum	MeSH
Plaster OF paris	MeSH
Artificial dental stone	MeSH
Gypsum, dental	MeSH
Karstenite	MeSH
Anhydrous sulfate OF lime	MeSH
Calcium sulfate, dihydrate	MeSH
Gypsum	MeSH
Gypsite	MeSH
Dental stone, artificial	MeSH
Calcium sulfate (1:1), hemihydrate	MeSH
Drierite	MeSH
Calcium;sulfuric acid;dihydric acid	Generator
Calcium;sulphate;dihydrate	Generator
Calcium;sulphuric acid;dihydric acid	Generator
Phosphogypsum	MeSH

Chemical Formula

CaH₄O₆S

Average Molecular Mass

172.160 g/mol

Monoisotopic Mass

171.935 g/mol

CAS Registry Number

10101-41-4

IUPAC Name

calcium dihydrate sulfate

Traditional Name

calcium dihydrate sulfate

SMILES

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

InChI Identifier

InChI=1S/Ca.H2O4S.2H2O/c;1-5(2,3)4;;/h;(H2,1,2,3,4);2*1H2/q+2;;;/p-2

InChI Key

PASHVRUKOFIRIK-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of inorganic compounds known as alkaline earth metal sulfates. These are inorganic compounds in which the largest oxoanion is sulfate, and in which the heaviest atom not in an oxoanion is an alkaline earth metal.

Kingdom

Inorganic compounds

Super Class

Mixed metal/non-metal compounds

Class

Alkaline earth metal oxoanionic compounds

Sub Class

Alkaline earth metal sulfates

Direct Parent

Alkaline earth metal sulfates

Alternative Parents

Substituents

Alkaline earth metal sulfate
Inorganic calcium salt
Inorganic oxide
Inorganic salt

Molecular Framework

Not Available

External Descriptors

hydrate (CHEBI:32583 )
calcium salt (CHEBI:32583 )

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	51.3 g/L	ALOGPS
logP	-0.1	ALOGPS
logP	-0.84	ChemAxon
logS	-0.57	ALOGPS
pKa (Strongest Acidic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	80.26 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	11.53 m³·mol⁻¹	ChemAxon
Polarizability	5.81 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

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

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

Gypsum

Chemspider ID

Not Available

ChEBI ID

32583

PubChem Compound ID

24928

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 sulfate dihydrate (CHEM008995)

Structure for CHEM008995: Calcium sulfate dihydrate