ContaminantDB: Galaxolide

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:46:08 UTC

Update Date

2016-11-09 01:13:47 UTC

Accession Number

CHEM008446

Identification

Common Name

Galaxolide

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
My Exposome Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+-)-1-(alpha-((Dimethylamino)methyl)-p-methoxybenzyl)cyclohexanol hydrochloride	ChEBI
Venlafaxine HCL	ChEBI
Wy 45030	ChEBI
Effexor	Kegg
(+-)-1-(a-((Dimethylamino)methyl)-p-methoxybenzyl)cyclohexanol hydrochloride	Generator
(+-)-1-(Α-((dimethylamino)methyl)-p-methoxybenzyl)cyclohexanol hydrochloride	Generator
Hydrochloride, venlafaxine	MeSH
Vandral	MeSH
Cyclohexanol, 1-(2-(dimethylamino)-1-(4-methoxyphenyl)ethyl)-, hydrochloride	MeSH
Venlafaxine	MeSH
1-(2-(Dimethylamino)-1-(4-methoxyphenyl)ethyl)cyclohexanol HCL	MeSH
Dobupal	MeSH
Sila venlafaxine	MeSH
Efexor	MeSH
Trevilor	MeSH
Sila-venlafaxine	MeSH

Chemical Formula

C₁₇H₂₈ClNO₂

Average Molecular Mass

313.863 g/mol

Monoisotopic Mass

313.181 g/mol

CAS Registry Number

1222-05-5

IUPAC Name

1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol hydrochloride

Traditional Name

venlafaxine hydrochloride

SMILES

Cl.COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1

InChI Identifier

InChI=1S/C17H27NO2.ClH/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;/h7-10,16,19H,4-6,11-13H2,1-3H3;1H

InChI Key

QYRYFNHXARDNFZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Aralkylamine
Cyclohexanol
Monocyclic benzene moiety
1,3-aminoalcohol
Cyclic alcohol
Tertiary alcohol
Tertiary aliphatic amine
Tertiary amine
Ether
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrochloride
Hydrocarbon derivative
Organopnictogen compound
Amine
Organic oxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

hydrochloride (CHEBI:9944 )

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	0.23 g/L	ALOGPS
logP	2.69	ALOGPS
logP	2.74	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	14.42	ChemAxon
pKa (Strongest Basic)	8.91	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.7 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	83.02 m³·mol⁻¹	ChemAxon
Polarizability	32.38 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-00di-3900000000-f48e727ba21f7478cbd5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-01t9-1490000000-126dce8cd26fae5312de	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-00di-3900000000-f48e727ba21f7478cbd5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0009000000-502b002b905425ff5122	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0009000000-502b002b905425ff5122	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0009000000-502b002b905425ff5122	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-eb7d9515828aa1d48f00	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0009000000-eb7d9515828aa1d48f00	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0009000000-eb7d9515828aa1d48f00	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

DBSALT000186

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

Venlafaxine

Chemspider ID

Not Available

ChEBI ID

9944

PubChem Compound ID

62923

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

Galaxolide (CHEM008446)

Structure for CHEM008446: Galaxolide