ContaminantDB: Phenol, p-nitro-, sodium salt

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

Record Information

Version

1.0

Creation Date

2016-05-19 05:02:08 UTC

Update Date

2016-11-09 01:15:16 UTC

Accession Number

CHEM015753

Identification

Common Name

Phenol, p-nitro-, sodium salt

Class

Small Molecule

Description

Not Available

Contaminant Sources

OECD HPV Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium 4-nitrobenzen-1-olic acid	Generator

Chemical Formula

C₆H₄NNaO₃

Average Molecular Mass

161.092 g/mol

Monoisotopic Mass

161.009 g/mol

CAS Registry Number

824-78-2

IUPAC Name

sodium 4-nitrobenzen-1-olate

Traditional Name

sodium p-nitrophenolate

SMILES

[Na+].[O-]C1=CC=C(C=C1)N(=O)=O

InChI Identifier

InChI=1S/C6H5NO3.Na/c8-6-3-1-5(2-4-6)7(9)10;/h1-4,8H;/q;+1/p-1

InChI Key

CURNJKLCYZZBNJ-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as metal p-nitrophenoxides. These are para-nitrophenoxide derivatives that are linked to a metal atom.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Metal p-nitrophenoxides

Alternative Parents

Substituents

Metal p-nitrophenoxide
Nitrobenzene
Nitroaromatic compound
Phenoxide
Monocyclic benzene moiety
C-nitro compound
Organic nitro compound
Organic oxoazanium
Organic alkali metal salt
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic nitrogen compound
Organic salt
Organic sodium salt
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.91 g/L	ALOGPS
logP	1.91	ALOGPS
logP	1.61	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	7.04	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	68.88 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	45.91 m³·mol⁻¹	ChemAxon
Polarizability	11.78 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-af40ed6d0fc81835078d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03k9-0900000000-5a0ab04fbdab9c76fac1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-7900000000-e82fe24e748cbf78bbd2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-12e6e8fc115a733e0ebf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-dcbebabd5a1d426f8e7f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0900000000-f7f79be7bb7d01b42c6e	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

Not Available

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

Not Available

Phenol, p-nitro-, sodium salt (CHEM015753)

Structure for CHEM015753: Phenol, p-nitro-, sodium salt