ContaminantDB: Nicotinyl alcohol

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:44:14 UTC

Update Date

2016-11-09 01:15:28 UTC

Accession Number

CHEM016806

Identification

Common Name

Nicotinyl alcohol

Class

Small Molecule

Description

A member of the class of pyridines that is pyridine which is substituted by a hydroxymethyl group at position 3 .

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(Hydroxymethyl)pyridine	ChEBI
3-Picolyl alcohol	ChEBI
3-Pyridinylcarbinol	ChEBI
3-Pyridinylmethanol	ChEBI
3-Pyridylcarbinol	ChEBI
3-Pyridylmethanol	ChEBI
beta-Picolyl alcohol	ChEBI
beta-Pyridinecarbinol	ChEBI
beta-Pyridylcarbinol	ChEBI
Nicotinic alcohol	ChEBI
Omega-hydroxy-3-picoline	ChEBI
Pyridine 3-methanol	ChEBI
Pyridine-3-carbinol	ChEBI
Roniacol	Kegg
b-Picolyl alcohol	Generator
Β-picolyl alcohol	Generator
b-Pyridinecarbinol	Generator
Β-pyridinecarbinol	Generator
b-Pyridylcarbinol	Generator
Β-pyridylcarbinol	Generator
Nicotinyltartrate	MeSH
Radecol	MeSH
Ronicol	MeSH
3-Hydroxymethylpyridine	MeSH
Nicomethanol hydrofluoride	MeSH
Alcohol, nicotinic	MeSH
3 Hydroxymethylpyridine	MeSH
Alcohol, nicotinyl	MeSH
Hydrofluoride, nicomethanol	MeSH
Nicotinyl alcohol	MeSH, ChEBI
Pyridine 3 methanol	MeSH
Pyridine-3-methanol	MeSH
Pyridylcarbinol	MeSH
Ronicol retard	MeSH
beta Pyridylcarbinol	MeSH

Chemical Formula

C₆H₇NO

Average Molecular Mass

109.126 g/mol

Monoisotopic Mass

109.053 g/mol

CAS Registry Number

100-55-0

IUPAC Name

pyridin-3-ylmethanol

Traditional Name

β pyridylcarbinol

SMILES

OCC1=CC=CN=C1

InChI Identifier

InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2

InChI Key

MVQVNTPHUGQQHK-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
Aromatic alcohol
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

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	312 g/L	ALOGPS
logP	-0.13	ALOGPS
logP	-0.012	ChemAxon
logS	0.46	ALOGPS
pKa (Strongest Acidic)	14.69	ChemAxon
pKa (Strongest Basic)	4.73	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	1	ChemAxon
Refractivity	30.72 m³·mol⁻¹	ChemAxon
Polarizability	11.23 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a7l-9200000000-b3c22759ddeaedbfe479	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 - 35V, Positive	splash10-03dl-9600000000-dd11183092b6c2949e53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-8ea8030aaa83e49a2046	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-4900000000-d1940ec8cee2d0e9b028	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f89-9000000000-0f09d8ea360698eba471	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-2900000000-5d3917e89caaad17e9b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-9700000000-32b2e91ab3e9f175b659	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-f1ffec8f6217b57a35fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-5900000000-cbde6f002e1553557418	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9100000000-eac96361c454a41b4f47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9000000000-cead7c8dccddfeb95eaf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9200000000-0a35c28c77b18523e3d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-c2850ce6846335b0374d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fvi-9000000000-a7c73f0d29eef068aa3a	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	13C NMR Spectrum	Not Available	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	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	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

DB04145

HMDB ID

HMDB0245980

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

Nicotinyl_alcohol

Chemspider ID

7229

ChEBI ID

45213

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

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=4883785

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=5796529

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=6346344

Nicotinyl alcohol (CHEM016806)

Structure for CHEM016806: Nicotinyl alcohol