ContaminantDB: Substituted pyridone (generic)

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:50:26 UTC

Update Date

2016-11-09 01:13:50 UTC

Accession Number

CHEM008686

Identification

Common Name

Substituted pyridone (generic)

Class

Small Molecule

Description

A monohydroxypyridine that is pyridine substituted by a hydroxy group at position 2.

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Pyridinol	ChEBI
2-Pyridone	ChEBI
1-Hydroxy-2-pyridine	HMDB
1H-Pyridin-2-one	HMDB
2(1H)-Pyridinone	HMDB
2(1H)-Pyridone	HMDB
2-Oxopyridine	HMDB
2-Pyridinol (acd/name 4.0)	HMDB
2-Pyridinone	HMDB
2-Pyridol	HMDB
alpha -Pyridone	HMDB
alpha-Pyridone	HMDB
Pyridin-2-ol	HMDB
Pyridone-2	HMDB
2-Hydroxypyridine sodium salt	HMDB
2-Hydroxypyridine	ChEBI

Chemical Formula

C₅H₅NO

Average Molecular Mass

95.099 g/mol

Monoisotopic Mass

95.037 g/mol

CAS Registry Number

269637

IUPAC Name

pyridin-2-ol

Traditional Name

2-pyridone

SMILES

OC1=CC=CC=N1

InChI Identifier

InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)

InChI Key

UBQKCCHYAOITMY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pyridinones. Pyridinones are compounds containing a pyridine ring, which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydropyridines

Direct Parent

Pyridinones

Alternative Parents

Substituents

Pyridinone
Dihydropyridine
Heteroaromatic compound
Lactam
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

monohydroxypyridine (CHEBI:16540 )
a small molecule (2-HYDROXYPYRIDINE )

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	320 g/L	ALOGPS
logP	0.64	ALOGPS
logP	1.05	ChemAxon
logS	0.53	ALOGPS
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	2.43	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	0	ChemAxon
Refractivity	26.2 m³·mol⁻¹	ChemAxon
Polarizability	9.2 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 - GC-MS (1 TMS)	splash10-0udi-3900000000-b326651e42bb0bf10eb3	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00kk-9000000000-7be5bb43b8d4efeef612	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00kk-9000000000-4cb62ee57ab731935093	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-0900000000-1fea7566ea893b73b6e3	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0udi-0900000000-37b117ff3df14c4ed231	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0udi-3900000000-b326651e42bb0bf10eb3	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0udi-1900000000-60c99c3a6b3cc2dbbd58	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9000000000-747619743b9601520a0b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0g4j-9300000000-8e2875030fc14961b6c9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0002-9000000000-a20818a6a8c5a2948508	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0002-9000000000-7853818b4dc566322716	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-9000000000-3317c4817eb06b84cef9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-9000000000-4dcaf228edc375029273	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0ufr-9000000000-93805bd9f23cf0a64c91	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0002-9000000000-91777761a571b56d86bf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0002-9000000000-b5b4d0e3bdff2481efd2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-8f91f1101787270f55f4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0ufr-9000000000-90711bd4fe302f6ae169	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0002-9000000000-71b01ad27cb7ef8d9e9e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0002-9000000000-c0e392a7ffac70c81b35	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-de8294e223c7341658ff	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0002-9000000000-9fbb1245dc9d8924e752	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0002-9000000000-a3227b123546b7fdb4ac	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0ufr-9000000000-bc4db4bbb9e44e11e0d1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-004i-9000000000-daefc815bc8445750297	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-4762afadc4bf6bdb3a12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-86eb4b2aaf718cf7c8b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-9000000000-ccdf3d44f5fd3066c5d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-59655b6363844bc20812	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-c41c99c1ebc3e63b5d08	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-edd999653de0dddfb7d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-01955f993bd759635550	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f6t-9000000000-f0c40fc1f91854c2820f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9000000000-2c6103dab5a100099688	Spectrum