ContaminantDB: Creosotes

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

Record Information

Version

1.0

Creation Date

2016-05-20 16:16:05 UTC

Update Date

2016-11-09 01:15:20 UTC

Accession Number

CHEM016135

Identification

Common Name

Creosotes

Class

Small Molecule

Description

Guaiacol is an agent thought to have disinfectant properties and used as an expectorant. Guaiacol is a phenolic natural product first isolated from Guaiac resin and the oxidation of lignin. Guaiacol is also present in wood smoke, as a product of pyrolysis of lignin. Guaiacol has been found in the urine of patients with neuroblastoma and pheochromocytoma.

Contaminant Sources

HMDB Contaminants - Urine
IARC Carcinogens Group 2A
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Hydroxy-2-methoxybenzene	ChEBI
2-Hydroxyanisole	ChEBI
Catechol monomethyl ether	ChEBI
O-Methoxyphenol	ChEBI
Creodon	Kegg
2-Methoxyphenol	HMDB
2-Methoxy-phenol	HMDB
Anastil	HMDB
Guaiacol (liquid) extra pure	HMDB
Guaiastil	HMDB
Guaicol	HMDB
Guaicolina	HMDB
Guajakol	HMDB
Guajol	HMDB
Guasol	HMDB
Guiacol	HMDB
Methoxyphenol	HMDB
Methylcatachol	HMDB
Methylcatechol	HMDB
O-Guaiacol	HMDB
O-Hydroxyanisole	HMDB
O-Methoxy-phenol	HMDB
O-Methyl catechol	HMDB
Pyrocatechol monomethyl ether	HMDB
Pyroguaiac acid	HMDB
2-Hydroxy-anisole	HMDB
Catechol, methyl	HMDB
Methyl catechol	HMDB
2-Methoxyl-4-vinylphenol	HMDB
Guaiacol	HMDB

Chemical Formula

C₇H₈O₂

Average Molecular Mass

124.139 g/mol

Monoisotopic Mass

124.052 g/mol

CAS Registry Number

8001-58-9

IUPAC Name

2-methoxyphenol

Traditional Name

guaiacol

SMILES

COC1=C(O)C=CC=C1

InChI Identifier

InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3

InChI Key

LHGVFZTZFXWLCP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:28591 )
monomethoxybenzene (CHEBI:28591 )
a guaiacol (CPD-400 )

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	67.4 g/L	ALOGPS
logP	1.32	ALOGPS
logP	1.51	ChemAxon
logS	-0.27	ALOGPS
pKa (Strongest Acidic)	9.98	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	34.5 m³·mol⁻¹	ChemAxon
Polarizability	12.69 Å³	ChemAxon
Number of Rings	1	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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-6900000000-49cb804087a42b1d1a22	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ab9-5900000000-b580cbc25d4176ce3894	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0pir-9700000000-f1436b3de82cff342b65	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05fr-4900000000-c09a31d9523d2eab5598	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-0900000000-283fdedfda9e853e0cac	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-6900000000-49cb804087a42b1d1a22	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ab9-5900000000-b580cbc25d4176ce3894	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0pir-9700000000-f1436b3de82cff342b65	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05fr-4900000000-c09a31d9523d2eab5598	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-0900000000-283fdedfda9e853e0cac	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-8900000000-562c1e6a4f3289578f75	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0fl0-7900000000-93aa107b2b3f584b3e44	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6E) , Positive	splash10-0a4i-6900000000-49cb804087a42b1d1a22	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6L) , Positive	splash10-0ab9-5900000000-b580cbc25d4176ce3894	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-0pir-9700000000-12606badb77d4257635d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 8V, negative	splash10-0a4i-0900000000-053a1c4e865e710614d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-6b7a2fdf4e9a28ec6045	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-2900000000-ff014b7b55a5237cf91e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9100000000-8785b2e2d86c6294a754	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-8856c60866e810389af7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1900000000-8db14d5e5710471f76a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9400000000-bc0d3592d62ec26dad6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1900000000-7b4303f129d3e70a570e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-9100000000-3ec9cfe154e8a98b3596	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0w29-9000000000-ba9e4cd4adef59feb26e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-ee9e9b8403f62cfc7fdf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-4900000000-d36c74cf39c4ddda0024	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gbc-9000000000-1b43386dae7e3252cd81	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0ac0-9800000000-5e89a9881e848e1b6c90	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum