ContaminantDB: 2-BUTYL-5 OR 6-KETO-1,4-DIOXANE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:56:17 UTC

Update Date

2016-11-09 01:09:26 UTC

Accession Number

CHEM004919

Identification

Common Name

2-BUTYL-5 OR 6-KETO-1,4-DIOXANE

Class

Small Molecule

Description

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Au(+)	ChEBI
GOLD ion	ChEBI
Gold, ion(1+)	ChEBI
Au gold powder	HMDB
Auride	HMDB
Aurum	HMDB
Aurum metallicum	HMDB
Burnish gold	HMDB
Gold colloidal	HMDB
Gold elemental	HMDB
Gold flake	HMDB
Gold leaf	HMDB
Gold(0)	HMDB
Magnesium gold purple	HMDB
Myochrysine	HMDB
Shell gold	HMDB

Chemical Formula

Average Molecular Mass

196.967 g/mol

Monoisotopic Mass

196.967 g/mol

CAS Registry Number

65504-95-2

IUPAC Name

gold(1+) ion

Traditional Name

gold(1+) ion

SMILES

[Au]

InChI Identifier

InChI=1S/Au

InChI Key

PCHJSUWPFVWCPO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of inorganic compounds known as homogeneous transition metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a transition metal atom.

Kingdom

Inorganic compounds

Super Class

Homogeneous metal compounds

Class

Homogeneous transition metal compounds

Sub Class

Not Available

Direct Parent

Homogeneous transition metal compounds

Alternative Parents

Not Available

Substituents

Homogeneous transition metal

Molecular Framework

Not Available

External Descriptors

elemental gold (CHEBI:49482 )
monoatomic monocation (CHEBI:49482 )

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	0.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	0 m³·mol⁻¹	ChemAxon
Polarizability	1.78 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-d886ab3ee35928854b05	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-d886ab3ee35928854b05	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0900000000-d886ab3ee35928854b05	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-2613b750272dd2ffd73b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-2613b750272dd2ffd73b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0900000000-2613b750272dd2ffd73b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-b94cc1be53acae74b786	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-b94cc1be53acae74b786	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0900000000-b94cc1be53acae74b786	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

HMDB0004138

FooDB ID

FDB016246

Phenol Explorer ID

Not Available

KNApSAcK ID

C00001466

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Eisler R: Mammalian sensitivity to elemental gold (Au degrees). Biol Trace Elem Res. 2004 Jul;100(1):1-18.

2. Moller H: Dental gold alloys and contact allergy. Contact Dermatitis. 2002 Aug;47(2):63-6.

2-BUTYL-5 OR 6-KETO-1,4-DIOXANE (CHEM004919)

Structure for CHEM004919: 2-BUTYL-5 OR 6-KETO-1,4-DIOXANE