ContaminantDB: Benzoic acid, 3-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 04:46:25 UTC

Update Date

2016-11-09 01:15:10 UTC

Accession Number

CHEM015229

Identification

Common Name

Benzoic acid, 3-nitro-, sodium salt

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium 3-nitrobenzoic acid	Generator
3-Nitrobenzoic acid	MeSH
3-Nitrobenzoic acid, sodium salt	MeSH
Meta-nitrobenzoate	MeSH

Chemical Formula

C₇H₄NNaO₄

Average Molecular Mass

189.102 g/mol

Monoisotopic Mass

189.004 g/mol

CAS Registry Number

827-95-2

IUPAC Name

sodium 3-nitrobenzoate

Traditional Name

sodium 3-nitrobenzoate

SMILES

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

InChI Identifier

InChI=1S/C7H5NO4.Na/c9-7(10)5-2-1-3-6(4-5)8(11)12;/h1-4H,(H,9,10);/q;+1/p-1

InChI Key

MUADFEZFSKAZLT-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. Nitrobenzoic acids and derivatives are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Nitrobenzoic acids and derivatives

Alternative Parents

Substituents

Nitrobenzoate
Benzoic acid
Nitrobenzene
Nitroaromatic compound
Benzoyl
Carboxylic acid salt
C-nitro compound
Organic nitro compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic alkali metal salt
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Organic salt
Organic sodium salt
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	1.2 g/L	ALOGPS
logP	1.45	ALOGPS
logP	1.57	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.69	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	85.95 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	51.48 m³·mol⁻¹	ChemAxon
Polarizability	13.9 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	splash10-0006-0900000000-4038e5042c6c6da492bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-526780e2500927e26494	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dj-9100000000-2d770ddec97049bdc3ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-069b3103e524fe89553b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-6ec2b928c4a63c788c23	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-1900000000-dcc73b2ea2db3cd58553	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

70014

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

Benzoic acid, 3-nitro-, sodium salt (CHEM015229)

Structure for CHEM015229: Benzoic acid, 3-nitro-, sodium salt