ContaminantDB: Cadmium cyclohexane-butyrate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (44)XML

Record Information

Version

1.0

Creation Date

2009-06-19 21:58:41 UTC

Update Date

2026-04-05 21:57:52 UTC

Accession Number

CHEM001183

Identification

Common Name

Cadmium cyclohexane-butyrate

Class

Small Molecule

Description

Cadmium cyclohexane-butyrate is a solid exogenous chemical compound with the formula C20H34CdO4 and an average molecular weight of 450.89 g/mol. Cadmium cyclohexane-butyrate belongs to the dicarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. The compound interacts with twelve recorded protein targets. Cadmium activates mitogen-activated protein kinases to cause cell apoptosis, specifically targeting C-Jun-amino-terminal kinase-interacting protein 1 (MAPK8IP1), Mitogen-activated protein kinase 1 (MAPK1), Mitogen-activated protein kinase 10 (MAPK10), Mitogen-activated protein kinase 11 (MAPK11), and six other proteins. Additionally, cadmium binds to and activates the estrogen receptor beta (ESR2) and the estrogen receptor (ESR1). These interactions likely cause reproductive dysfunction and stimulate the growth of certain types of cancer cells through other estrogenic effects.

Contaminant Sources

IARC Carcinogens Group 1
T3DB toxins

Contaminant Type

Cadmium Compound
Industrial/Workplace Toxin
Organic Compound
Organometallic
Pollutant
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Cadmium cyclohexane-butyric acid	Generator

Chemical Formula

C₂₀H₃₄CdO₄

Average Molecular Mass

450.893 g/mol

Monoisotopic Mass

452.149 g/mol

CAS Registry Number

55700-14-6

IUPAC Name

Not Available

Traditional Name

[(4-cyclohexylbutanoyl)oxy]cadmio 4-cyclohexylbutanoate

SMILES

O=C(CCCC1CCCCC1)O[Cd]OC(=O)CCCC1CCCCC1

InChI Identifier

InChI=1S/2C10H18O2.Cd/c2*11-10(12)8-4-7-9-5-2-1-3-6-9;/h2*9H,1-8H2,(H,11,12);/q;;+2/p-2

InChI Key

QLTARLRQJWXGGA-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Carboxylic acid salt
Organic metal salt
Organic transition metal salt
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic cadmium salt
Organic salt
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

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

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0011 g/L	ALOGPS
logP	6.79	ALOGPS
logP	4.99	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	93.39 m³·mol⁻¹	ChemAxon
Polarizability	42.64 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0udi-2801900000-c3aa1b4748c93cc58e85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-3912400000-350702f0ef9daeffb316	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ldl-9302200000-d185be907e0ca17d67fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0030900000-1170a61ef483ad38edb7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uyi-1931200000-360bb72cde40f7005b60	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-2910000000-8b3d85694c7aae264f89	Spectrum

Toxicity Profile

Route of Exposure

Oral (4) ; inhalation (4) ; dermal (4)

Mechanism of Toxicity

Cadmium initially binds to metallothionein and is transported to the kidney. Toxic effects are observed once the concentration of cadmium exceeds that of available metallothionein, and it has also been shown that the cadmium-metallothionein complex may be damaging. Accumulation of cadmium in the kidney results in increased excretion of vital low and high weight molecular proteins. Cadmium is a high affinity zinc analog and can interfere in its biological processes. It also binds to and activates the estrogen receptor, likely stimulating the growth of certain types of cancer cells and causing other estrogenic effects, such as reproductive dysfunction. Cadmium causes cell apoptosis by activating mitogen-activated protein kinases. (5, 1, 2, 3)

Metabolism

Cadmium is absorbed from oral, inhalation, and dermal routes. Cadmium initially binds to metallothionein and albumin and is transported mainly to the kidney and liver. Toxic effects are observed once the concentration of cadmium exceeds that of available metallothionein, and it has also been shown that the cadmium-metallothionein complex may be damaging. Cadmium is not known to undergo any direct metabolic conversion and is excreted unchanged, mainly in the urine. (4)

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

1, carcinogenic to humans. (8)

Uses/Sources

Not Available

Minimum Risk Level

Acute Inhalation: 0.00003 mg/m3 (7) Chronic Inhalation: 0.00001 mg/m3 (7) Intermediate Oral: 0.0005 mg/kg/day (7) Chronic Oral: 0.0001 mg/kg/day (7)

Health Effects

Chronic exposure to cadmium fumes can cause chemical pneumonitis, pulmonary edema, and lung diseases such as bronchitis and emphysema. Cadmium also accumulates in the kidneys, causing permanent damage. Loss of bone density also occurs. (4)

Symptoms

Acute inhalation of cadmium fumes results in metal fume fever, which is characterized by chills, fever, headache, weakness, dryness of the nose and throat, chest pain, and coughing. Ingestion of cadmium causes vomiting and diarrhea. (4)

Treatment

Cadmium poisoning is treated by removal from exposure and supportive care. If ingested, induced vomiting or gastric lavage may be performed. (9)

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

108757

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

Cadmium cyclohexane-butyrate (CHEM001183)

Structure for CHEM001183: Cadmium cyclohexane-butyrate