ContaminantDB: Zinc laurate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (1)XML

Record Information

Version

1.0

Creation Date

2009-06-19 21:58:49 UTC

Update Date

2026-04-05 14:35:37 UTC

Accession Number

CHEM001246

Identification

Common Name

Zinc laurate

Class

Small Molecule

Description

Zinc Laurate is a white powder with a slightly waxy odor. It is used as a dry binder in the personal care and cosmetics industry. The strong cohesive properties of dry binders make them easier to disperse allowing the formulator to decrease the amount of lipids. They are also hydrophobic, and simplify the pressing of powders.

Contaminant Sources

HPV EPA Chemicals
T3DB toxins

Contaminant Type

Amine
Industrial/Workplace Toxin
Organic Compound
Organometallic
Synthetic Compound
Zinc Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Zinc lauric acid	Generator
Validoxylamine a	MeSH

Chemical Formula

C₁₄H₂₅NO₈

Average Molecular Mass

335.350 g/mol

Monoisotopic Mass

335.158 g/mol

CAS Registry Number

2452-01-9

IUPAC Name

4-(hydroxymethyl)-6-{[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}cyclohex-4-ene-1,2,3-triol

Traditional Name

4-(hydroxymethyl)-6-{[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}cyclohex-4-ene-1,2,3-triol

SMILES

OCC1CC(NC2C=C(CO)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C14H25NO8/c16-3-5-1-7(11(20)13(22)9(5)18)15-8-2-6(4-17)10(19)14(23)12(8)21/h1,6-23H,2-4H2

InChI Key

YCJYNBLLJHFIIW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aminocyclitols. These are cyclitols with at least one hydroxyl group replace by an amino group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Aminocyclitols

Alternative Parents

Substituents

Aminocyclitol
Cyclohexylamine
Cyclohexanol
Secondary alcohol
1,2-aminoalcohol
Secondary amine
Polyol
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Amine
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

a small molecule (CPD-9669 )

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	116 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-5.2	ChemAxon
logS	-0.46	ALOGPS
pKa (Strongest Acidic)	12.59	ChemAxon
pKa (Strongest Basic)	7.11	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	173.87 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	78.06 m³·mol⁻¹	ChemAxon
Polarizability	33.19 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	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	splash10-00kr-0009000000-57c1c13d314805bb3c70	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uxr-0119000000-dea76b2a22aaa34f5641	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfu-4973000000-ec2060b1f4af816de3a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0029000000-2f1778ab02d3785f81ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ul9-0089000000-ce4047f70fe76f72ab18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00fu-2490000000-fe44c6a66f915e45fa68	Spectrum

Toxicity Profile

Route of Exposure

Oral (3) ; inhalation (3) ; dermal (3)

Mechanism of Toxicity

Anaemia results from the excessive absorption of zinc suppressing copper and iron absorption, most likely through competitive binding of intestinal mucosal cells. Unbalanced levels of copper and zinc binding to Cu,Zn-superoxide dismutase has been linked to amyotrophic lateral sclerosis (ALS). Stomach acid dissolves metallic zinc to give corrosive zinc chloride, which can cause damage to the stomach lining. Metal fume fever is thought to be an immune response to inhaled zinc. (2, 3, 1)

Metabolism

Zinc can enter the body through the lungs, skin, and gastrointestinal tract. Intestinal absorption of zinc is controlled by zinc carrier protein CRIP. Zinc also binds to metallothioneins, which help prevent absorption of excess zinc. Zinc is widely distributed and found in all tissues and tissues fluids, concentrating in the liver, gastrointestinal tract, kidney, skin, lung, brain, heart, and pancreas. In the bloodstream zinc is found bound to carbonic anhydrase in erythrocytes, as well as bound to albumin, _2-macroglobulin, and amino acids in the the plasma. Albumin and amino acid bound zinc can diffuse across tissue membranes. Zinc is excreted in the urine and faeces. (3)

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

Not Available

Minimum Risk Level

Intermediate Oral: 0.3 mg/kg/day (5) Chronic Oral: 0.3 mg/kg/day (5)

Health Effects

Chronic exposure to zinc causes anemia, atazia, lethargy, and decreases the level of good cholesterol in the body. It is also believed to cause pancreatic and reproductive damage. (3)

Symptoms

Ingestion of large doses of zinc causes stomach cramps, nausea, and vomiting. Acute inhalation of large amounts of zinc causes metal fume fever, which is characterized by chills, fever, headache, weakness, dryness of the nose and throat, chest pain, and coughing. Dermal contact with zinc results in skin irritation. (3)

Treatment

Zinc poisoning is treated symptomatically, often by administering fluids such as water or milk, or with gastric lavage. (3)

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

161975

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

Zinc laurate (CHEM001246)

Structure for CHEM001246: Zinc laurate