Showing Compound Dowicide A (FDB020217)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:52 UTC

Update date

2015-07-21 06:43:45 UTC

Primary ID

FDB020217

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Dowicide A

Description

Dowicide A belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Dowicide A is an extremely weak basic (essentially neutral) compound (based on its pKa). Dowicide A is a potentially toxic compound.

CAS Number

132-27-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(1,1'-Biphenyl)-2-ol, sodium salt	HMDB
(1,1'-Biphenyl)-2-ol, sodium salt (1:1)	HMDB
(1,1'-Biphenyl)-2-ol, sodium salt, tetrahydrate	HMDB
(2-Biphenylyloxy)-sodium	HMDB
(2-Biphenylyloxy)sodium	HMDB
(2-biphenylyloxy)sodium	biospider
2-Bi phenylol, sodium salt	HMDB
2-Bi phenylol, Sodium Salt	biospider
2-Biphenylol sodium salt	HMDB
2-Biphenylol, sodium salt	HMDB

Showing 1 to 10 of 105 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	3.8	ALOGPS
logP	3.32	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.69	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	63.73 m³·mol⁻¹	ChemAxon
Polarizability	18.42 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C12H9NaO

IUPAC name

sodium 2-phenylbenzen-1-olate

InChI Identifier

InChI=1S/C12H10O.Na/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;/h1-9,13H;/q;+1/p-1

InChI Key

KSQXVLVXUFHGJQ-UHFFFAOYSA-M

Isomeric SMILES

[Na+].[O-]C1=CC=CC=C1C1=CC=CC=C1

Average Molecular Weight

192.189

Monoisotopic Molecular Weight

192.055109585

Classification

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Phenoxide
Organic alkali metal salt
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic sodium salt
Organic salt
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organic molecular entity (CHEBI:82371 )

Ontology

Food

Role

Biological role:

Nutrient

Environmental role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	1000 mg/mL at 25 oC	TOMLIN,C (1994)
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Dowicide A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-1900000000-19e41b88ff198c47022d	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-fa188ee2578578cb0a7e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-675c7f42b8439a05d1da	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f72-6900000000-e52eb1be54313d7998fb	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-07761d66d79256e08c57	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-d8a55bc576b728c2a3ba	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ug3-4900000000-bdba904c0cca4697a7a8	2017-09-01	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

8268

ChEMBL ID

Not Available

KEGG Compound ID

C19298

Pubchem Compound ID

23675735

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40464

CRC / DFC (Dictionary of Food Compounds) ID

FBT54-R:MMS28-F

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

No data available in table

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Dowicide A (FDB020217)

Structure for FDB020217 (Dowicide A)