ContaminantDB: Guaiazulene

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:27:07 UTC

Update Date

2016-11-09 01:15:51 UTC

Accession Number

CHEM018685

Identification

Common Name

Guaiazulene

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,4-Dimethyl-7-(1-methylethyl)azulene	ChEBI
1,4-Dimethyl-7-isopropylazulene	ChEBI
3,8-Dimethyl-5-(2-propyl)azulene	ChEBI
Guaiazulene	Kegg
Azunol	Kegg
Guajazulene	MeSH
Azulon	MeSH
1, 4-Dimethyl-7-isopropylazulene	HMDB
1,3,5,7,9-Guaiapentaene	HMDB
1,4-Dimethyl-7-(1-methyl)-azulene (azulon)	HMDB
1,4-Dimethyl-7-(1-methylethyl)-azulene	HMDB
1,4-Dimethyl-7-(1-methylethyl)azulene, 9ci	HMDB
1,4-Dimethyl-7-(propan-2-yl)azulene	HMDB
1,4-Dimethyl-7-isopropyl-azulene	HMDB
7-Isopropyl- 1,4-dimethylazulene	HMDB
7-Isopropyl-1,4-dimethyl-azulene	HMDB
AZ-8 beris	HMDB
Azulen-beris	HMDB
Azulene, 7-isopropyl-1,4-dimethyl- (8ci)	HMDB
Azulol	HMDB
Cuteazul	HMDB
Eucazulen	HMDB
Eucazulene	HMDB
Guiazulene	HMDB
Gurjunazulen	HMDB
Hepatoprotectant	HMDB
Kessazulen	HMDB
Kessazulene	HMDB
Purazulen	HMDB
S-Guaiazulene	HMDB
Silazulon	HMDB
Uroazulen	HMDB
Vaumigan	HMDB
Vetivazulen	HMDB
7-Isopropyl-1,4-dimethylazulene	ChEBI

Chemical Formula

C₁₅H₁₈

Average Molecular Mass

198.303 g/mol

Monoisotopic Mass

198.141 g/mol

CAS Registry Number

489-84-9

IUPAC Name

1,4-dimethyl-7-(propan-2-yl)azulene

Traditional Name

azulon

SMILES

CC(C)C1=CC2=C(C)C=CC2=C(C)C=C1

InChI Identifier

InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3

InChI Key

FWKQNCXZGNBPFD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Guaianes

Alternative Parents

Substituents

Guaiane sesquiterpenoid
Azulene
Aromatic hydrocarbon
Polycyclic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

sesquiterpene (CHEBI:5550 )
Guaiane sesquiterpenoids (C09675 )
Eudesmanes (C09675 )
Guaiane sesquiterpenoids (LMPR0103410006 )

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	0.14 g/L	ALOGPS
logP	4.99	ALOGPS
logP	5.23	ChemAxon
logS	-3.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	66.78 m³·mol⁻¹	ChemAxon
Polarizability	25.03 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-1900000000-be4c0960d06735436fe8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-3339d5b27a9967e9c5da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-44d06797d9da8aaae9dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05o0-1900000000-6fe86a22e14c459ce6d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-48f7566ceaa93d43c699	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-ee4c5f9ee7e99d6db7ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05o1-1900000000-e4e77ed98ea343b05eb3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-5b7ed2802511ed884e20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052b-0900000000-0415b7647d084754c1b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fc0-3900000000-4121eb3d95203bd3b5ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-77af6775e009aeaad051	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-724c6ec495f7c5a30ebc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0900000000-998e7ebc0a1ed3713a46	Spectrum