ContaminantDB: Benzene, 1,1'-(1,1-dimethyl-3-methylene-1,3-propanediyl)bis-

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:10:32 UTC

Update Date

2016-11-09 01:14:45 UTC

Accession Number

CHEM013247

Identification

Common Name

Benzene, 1,1'-(1,1-dimethyl-3-methylene-1,3-propanediyl)bis-

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2,6-Dihydroxypyridine	ChEBI
2,6-DHP	MeSH
2,6-Dihydroxypyridine hydrochloride	MeSH
2,6-Dihydroxypyridine sulfate	MeSH
2,6-Dihydroxy-pyridine	MeSH

Chemical Formula

C₅H₅NO₂

Average Molecular Mass

111.100 g/mol

Monoisotopic Mass

111.032 g/mol

CAS Registry Number

6362-80-7

IUPAC Name

pyridine-2,6-diol

Traditional Name

2,6-dihydroxypyridine

SMILES

OC1=CC=CC(O)=N1

InChI Identifier

InChI=1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)

InChI Key

WLFXSECCHULRRO-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

Hydroxypyridine
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

dihydroxypyridine (CHEBI:17681 )
a small molecule (CPD-123 )

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	141 g/L	ALOGPS
logP	0.23	ALOGPS
logP	1.34	ChemAxon
logS	0.1	ALOGPS
pKa (Strongest Acidic)	11.09	ChemAxon
pKa (Strongest Basic)	-0.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	53.35 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	28.49 m³·mol⁻¹	ChemAxon
Polarizability	10.16 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-113f5650083a76fca8a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-1900000000-8eba8de55510d8f78772	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-9200000000-2b4d2ccf6312d5f1df30	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-a2be5c17089dd7631a54	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-6d98f3249f386751d14d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-5fd51a7bd749182176dc	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

Not Available

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

Not Available

Chemspider ID

Not Available

ChEBI ID

17681

PubChem Compound ID

69371

Kegg Compound ID

C03056

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Benzene, 1,1'-(1,1-dimethyl-3-methylene-1,3-propanediyl)bis- (CHEM013247)

Structure for CHEM013247: Benzene, 1,1'-(1,1-dimethyl-3-methylene-1,3-propanediyl)bis-