2-Pyridineethanol (CED0034080)

Record Information

Version

1.0

Creation Date

2016-05-19 02:57:37 UTC

Update Date

2026-08-24 09:55:38 UTC

Accession Number

CHEM009068

Identification

Common Name

2-Pyridineethanol

Class

Small Molecule

Description

2-Pyridineethanol is an organic compound with the formula C7H9NO and an average molecular weight of 123.16 g/mol. 2-Pyridineethanol belongs to the pyridines and derivatives, a class of organoheterocyclic compounds within the organic compounds. This substance has been identified in five recorded sources, including drinking water and water supply (specifically drinking water), household cleaning and consumer products (specifically tobacco smoke filters), and electrical and electronic equipment (specifically electrodes, hybrid capacitors, and conductors or conductive bodies characterised by the conductive materials). The recorded route of exposure for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₇H₉NO

Average Molecular Mass

123.155 g/mol

Monoisotopic Mass

123.068 g/mol

CAS Registry Number

103-74-2

IUPAC Name

2-(pyridin-2-yl)ethan-1-ol

Traditional Name

2-pyridineethanol

SMILES

OCCC1=CC=CC=N1

InChI Identifier

InChI=1S/C7H9NO/c9-6-4-7-3-1-2-5-8-7/h1-3,5,9H,4,6H2

InChI Key

BXGYBSJAZFGIPX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Not Available

Direct Parent

Pyridines and derivatives

Alternative Parents

Substituents

Pyridine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	219 g/L	ALOGPS
logP	0.45	ALOGPS
logP	0.31	ChemAxon
logS	0.25	ALOGPS
pKa (Strongest Acidic)	15.68	ChemAxon
pKa (Strongest Basic)	5.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	33.12 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	34.89 m³·mol⁻¹	ChemAxon
Polarizability	13.3 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ab9-0900000000-03a8ed81c7bc10ff97e1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-2900000000-53b7d02ddf4080520fda	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a6r-9300000000-b2b1641b9d6c63c7b55b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-2900000000-bc79af411750aed847b8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-006x-9800000000-30e5e8e5c4b5807cd48f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9100000000-fef5b91067d705042009	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2248.0	Log mg/kg	[1300:4000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
115	Drinking water	Drinking water & water supply	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
596	Acaricides	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
634	Buckles	Textiles, leather & furnishings	Not Available
644	Hook Or Eye Fasteners	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q9R0C9	Rattus norvegicus	Predicted (SEA)	59.0876
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	52.7039
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	56.9078
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	450.903
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	474.569
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	1295.26
Click to view 3D structure	Histamine H3 receptor	Q9Y5N1	Humans	Predicted (SEA)	236.35
Click to view 3D structure	Signal transducer and transcription activator 6	P52633	Mus musculus	Predicted (SEA)	1.63483
Click to view 3D structure	5-hydroxytryptamine receptor	G3I1B6	Cricetulus griseus	Predicted (SEA)	17.9832
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P46636	Cricetulus griseus	Predicted (SEA)	17.9832
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	160.525
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	181.389
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	555.61
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	81.4303
Click to view 3D structure	Potassium voltage-gated channel subfamily A member 5	P22460	Humans	Predicted (SEA)	8.17417
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	411.589
Click to view 3D structure	Nonstructural protein 1	Q194T2	Influenza A virus	Predicted (SEA)	35.2657
Click to view 3D structure	G protein-activated inward rectifier potassium channel 1	P48549	Humans	Predicted (SEA)	0.311397
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	558.101
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	517.464
Click to view 3D structure	Beta-lactamase	Q44079	Aeromonas hydrophila	Predicted (SEA)	7.23998
Click to view 3D structure	Cytochrome P450 2C8	P10632	Humans	Predicted (SEA)	287.731
Click to view 3D structure	Histamine H3 receptor	Q9QYN8	Rattus norvegicus	Predicted (SEA)	119.732
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	1748.34
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	1216.16