ContaminantDB: 3-Phenoxybenzenemethanol

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:08:33 UTC

Update Date

2016-11-09 01:15:33 UTC

Accession Number

CHEM017273

Identification

Common Name

3-Phenoxybenzenemethanol

Class

Small Molecule

Description

A member of the class of benzyl alcohols that is benzyl alcohol bearing a phenoxy substituent at C-3. It is a metbaolite of the insecticide permethrin.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Hydroxymethyl-3-phenoxybenzene	ChEBI
3-(Hydroxymethyl)diphenyl ether	ChEBI
3-PBOH	ChEBI
3-Phenoxybenzenemethanol	ChEBI
3-Phenoxybenzyl alcohol	ChEBI
3-Phenoxybenzylalcohol	ChEBI
m-Phenoxybenzyl alcohol	ChEBI

Chemical Formula

C₁₃H₁₂O₂

Average Molecular Mass

200.233 g/mol

Monoisotopic Mass

200.084 g/mol

CAS Registry Number

13826-35-2

IUPAC Name

(3-phenoxyphenyl)methanol

Traditional Name

3-phenoxybenzyl alcohol

SMILES

OCC1=CC(OC2=CC=CC=C2)=CC=C1

InChI Identifier

InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2

InChI Key

KGANAERDZBAECK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
Phenoxy compound
Phenol ether
Benzyl alcohol
Ether
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aromatic ether (CHEBI:62527 )
benzyl alcohols (CHEBI:62527 )
a phenol (CPD-13113 )

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	0.05 g/L	ALOGPS
logP	3	ALOGPS
logP	2.71	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	14.91	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	59.11 m³·mol⁻¹	ChemAxon
Polarizability	21.46 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-008l-3900000000-e5f6cd9a11456aee5b03	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 (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0uyi-4900000000-5d60178a3eb4dc964f64	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0089-0900000000-83a255c0f0b21a93a1e6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-001i-0900000000-65e8aac5e9605eb7202a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-001i-0900000000-ae500ba0c4f0e617d263	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00e9-0900000000-bb8f2db2531466f0eae9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0089-0900000000-4ac098394b0e1c7c79a1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0f89-0900000000-a75d631a8632d9f4b1ac	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-014i-9000000000-61cbd36354fa99b5cb08	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0089-0900000000-9f973f8f4c417e4c44a0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0089-0900000000-8665f3a5f6e9edb1bc93	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0190000000-94ce37e4ce12a90b6daf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-2690000000-78d7b782f9c193cc8977	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pb9-9400000000-8292d5bad0efe9851573	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-e003d03151652712e6a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-1900000000-d44cafa56bf610231aad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-37d46948fbe5d180ab0b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1290000000-33fef5596b7189bf0f5e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f89-4960000000-bbba598aef85c261e580	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00pi-9600000000-5c465e4f53fe0d004510	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-07491cf1f02557b69fb8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0007-9800000000-a8325568ca273fde7cfe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-debd9beed790a9bc91ab	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0udi-9630000000-6ef0217ed77aee75c5aa	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	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

HMDB0245967

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

CPD-13113

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16395479

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21456540

3. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.

3-Phenoxybenzenemethanol (CHEM017273)

Structure for CHEM017273: 3-Phenoxybenzenemethanol