Copper, [.mu.-[carbonato(2-)-O:O']]dihydroxydi- (CED0172567)

Record Information

Version

1.0

Creation Date

2016-05-19 03:07:53 UTC

Update Date

2026-04-05 15:42:08 UTC

Accession Number

CHEM009605

Identification

Common Name

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

Class

Small Molecule

Description

Copper, [.mu.-[carbonato(2-)-O:O']]dihydroxydi- is a chemical compound with the formula CH2Cu2O5 and an average molecular weight of 221.11 g/mol. Copper, [.mu.-[carbonato(2-)-O:O']]dihydroxydi- belongs to the organic carbonic acids, a subclass of organic carbonic acids and derivatives within the organic compounds. In industrial applications, this compound serves as a pigment, a preservative, and a biocide. It has been recorded as being released from antennas used in electrical and electronic equipment.

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

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	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	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	splash10-00di-0190000000-e7b90df2da850242adaa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0190000000-7b7349dfaaed88e37401	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dl-0960000000-629c5f542fa6798a74a4	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
8206.0	Log mg/kg	[4600:15000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
506	Antennas	Electrical & Electronic Equipment	Not Available
596	Acaricides	Agriculture & land management	Not Available
664	Fire Fighting Gels	Fire suppression systems & agents	Not Available
665	Fire Extinguishers	Fire suppression systems & agents	Not Available
667	Gaseous Fire Fighting	Fire suppression systems & agents	Not Available
670	Solid Fire Fighting Substances	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)	0.311397
Click to view 3D structure	Free fatty acid receptor 3	B2GV46	Rattus norvegicus	Predicted (SEA)	1.79053
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	5928.22
Click to view 3D structure	Fumarate hydratase, mitochondrial	P10173	Sus scrofa	Predicted (SEA)	1.94623
Click to view 3D structure	Alpha carbonic anhydrase	B5SU02	Stylophora pistillata	Predicted (SEA)	726.956
Click to view 3D structure	Egl nine homolog 1	Q9GZT9	Humans	Predicted (SEA)	4563.68
Click to view 3D structure	Olfactory receptor 51E2	Q9H255	Humans	Predicted (SEA)	88.1253
Click to view 3D structure	Beta-lactamase VIM-1	Q9XAY4	Pseudomonas aeruginosa	Predicted (SEA)	15.2584
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	7208.99
Click to view 3D structure	Asc-type amino acid transporter 1	P63116	Rat	Predicted (SEA)	48.5001
Click to view 3D structure	Sodium- and chloride-dependent GABA transporter 2	P31646	Rattus norvegicus	Predicted (SEA)	80.5739
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	7080.46
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	7627.82
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	7360.33
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	7555.66
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	7206.74
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	7214.44
Click to view 3D structure	Carnitine O-palmitoyltransferase 2, mitochondrial	P23786	Humans	Predicted (SEA)	5075.77
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	5714.44
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	5591.6
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	5318.97
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	149.003
Click to view 3D structure	Lysine-specific demethylase 5C	P41229	Humans	Predicted (SEA)	6897.44
Click to view 3D structure	Beta-carbonic anhydrase 1	P9WPJ7	Mycobacterium tuberculosis	Predicted (SEA)	5666.65
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	7384.0