ContaminantDB: Copper, [.mu.-[carbonato(2-)-O:O']]dihydroxydi-

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:07:53 UTC

Update Date

2016-11-09 01:14:02 UTC

Accession Number

CHEM009605

Identification

Common Name

Copper, [.mu.-[carbonato(2-)-O:O']]dihydroxydi-

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Basic cupric carbonic acid	Generator

Chemical Formula

CH₂Cu₂O₅

Average Molecular Mass

221.114 g/mol

Monoisotopic Mass

219.849 g/mol

CAS Registry Number

12069-69-1

IUPAC Name

dicopper(2+) ion dihydroxide carbonate

Traditional Name

dicopper(2+) ion dihydroxide carbonate

SMILES

[OH-].[OH-].[Cu++].[Cu++].[O-]C([O-])=O

InChI Identifier

InChI=1S/CH2O3.2Cu.2H2O/c2-1(3)4;;;;/h(H2,2,3,4);;;2*1H2/q;2*+2;;/p-4

InChI Key

ZMMDPCMYTCRWFF-UHFFFAOYSA-J

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic carbonic acids. Organic carbonic acids are compounds comprising the carbonic acid functional group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic carbonic acids and derivatives

Sub Class

Organic carbonic acids

Direct Parent

Organic carbonic acids

Alternative Parents

Substituents

Carbonate salt
Carbonic acid
Organic transition metal salt
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic copper salt
Organic salt
Organooxygen compound
Organic hydroxide
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

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	75.3 g/L	ALOGPS
logP	0.41	ALOGPS
logP	0.25	ChemAxon
logS	-0.37	ALOGPS
pKa (Strongest Acidic)	6.05	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.19 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	31.17 m³·mol⁻¹	ChemAxon
Polarizability	3.52 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	splash10-00di-0190000000-e7b90df2da850242adaa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0190000000-7b7349dfaaed88e37401	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-0960000000-629c5f542fa6798a74a4	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

Not Available

PubChem Compound ID

25503

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

Copper, [.mu.-[carbonato(2-)-O:O']]dihydroxydi- (CHEM009605)

Structure for CHEM009605: Copper, [.mu.-[carbonato(2-)-O:O']]dihydroxydi-