ContaminantDB: Sulfuric acid, nickel(2+) salt (1:1), heptahydrate

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:56:27 UTC

Update Date

2016-11-09 01:13:54 UTC

Accession Number

CHEM008998

Identification

Common Name

Sulfuric acid, nickel(2+) salt (1:1), heptahydrate

Class

Small Molecule

Description

A hydrate of nickel sulfate containing nickel (in +2 oxidation state), sulfate and water moieties in the ratio 1:1:7.

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Nickel(II) sulfate heptahydrate	ChEBI
Nickel(II) sulphate heptahydrate	ChEBI
Nickel(2+) sulfate heptahydrate	ChEBI
Nickelous sulfate heptahydrate	ChEBI
Nickel(II) sulfuric acid heptahydric acid	Generator
Nickel(II) sulphuric acid heptahydric acid	Generator
Nickel(2+) sulfuric acid heptahydric acid	Generator
Nickel(2+) sulphate heptahydrate	Generator
Nickel(2+) sulphuric acid heptahydric acid	Generator
Nickelous sulfuric acid heptahydric acid	Generator
Nickelous sulphate heptahydrate	Generator
Nickelous sulphuric acid heptahydric acid	Generator
Nickel sulfuric acid heptahydric acid	Generator
Nickel sulphate heptahydrate	Generator
Nickel sulphuric acid heptahydric acid	Generator
Nickel sulfate hexahydrate	MeSH
Nickel sulfate hydrate	MeSH
Nickel sulfate hexahydrate-(2)H-labeled CPD	MeSH
Nickel sulfate monohydrate	MeSH
Nickel sulfate	MeSH
Nickel sulfate heptahydrate	MeSH

Chemical Formula

H₁₄NiO₁₁S

Average Molecular Mass

280.863 g/mol

Monoisotopic Mass

279.961 g/mol

CAS Registry Number

10101-98-1

IUPAC Name

nickel(2+) ion heptahydrate sulfate

Traditional Name

nickel(2+) ion heptahydrate sulfate

SMILES

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

InChI Identifier

InChI=1S/Ni.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2

InChI Key

OGKAGKFVPCOHQW-UHFFFAOYSA-L

Chemical Taxonomy

Description

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

Kingdom

Inorganic compounds

Super Class

Mixed metal/non-metal compounds

Class

Transition metal oxoanionic compounds

Sub Class

Transition metal sulfates

Direct Parent

Transition metal sulfates

Alternative Parents

Substituents

Transition metal sulfate
Inorganic oxide
Inorganic salt
Inorganic nickel compound

Molecular Framework

Not Available

External Descriptors

hydrate (CHEBI:53504 )

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
logP	-0.84	ChemAxon
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

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0090000000-525cb5c98af533500299	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0090000000-525cb5c98af533500299	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0090000000-525cb5c98af533500299	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-8fddb7d28fe90d294b6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0090000000-8fddb7d28fe90d294b6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0090000000-8fddb7d28fe90d294b6c	Spectrum

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

Not Available

Chemspider ID

Not Available

ChEBI ID

53504

PubChem Compound ID

61474

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11207315

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=8937893

Sulfuric acid, nickel(2+) salt (1:1), heptahydrate (CHEM008998)

Structure for CHEM008998: Sulfuric acid, nickel(2+) salt (1:1), heptahydrate