ContaminantDB: Benzoic acid, 5-(2,4-dichlorophenoxy)-2-nitro-

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:59:50 UTC

Update Date

2016-11-09 01:14:37 UTC

Accession Number

CHEM012679

Identification

Common Name

Benzoic acid, 5-(2,4-dichlorophenoxy)-2-nitro-

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₁₃H₇Cl₂NO₅

Average Molecular Mass

328.100 g/mol

Monoisotopic Mass

326.970 g/mol

CAS Registry Number

53774-07-5

IUPAC Name

5-(2,4-dichlorophenoxy)-2-nitrobenzoic acid

Traditional Name

5-(2,4-dichlorophenoxy)-2-nitrobenzoic acid

SMILES

OC(=O)C1=C(C=CC(OC2=C(Cl)C=C(Cl)C=C2)=C1)N(=O)=O

InChI Identifier

InChI=1S/C13H7Cl2NO5/c14-7-1-4-12(10(15)5-7)21-8-2-3-11(16(19)20)9(6-8)13(17)18/h1-6H,(H,17,18)

InChI Key

IUSYSZLVZMUVDO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Nitrobenzoate
Diaryl ether
Nitrobenzene
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Phenol ether
1,3-dichlorobenzene
Nitroaromatic compound
Benzoyl
Halobenzene
Chlorobenzene
Aryl chloride
Aryl halide
C-nitro compound
Organic nitro compound
Carboxylic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Ether
Monocarboxylic acid or derivatives
Organic oxoazanium
Organopnictogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organic nitrogen compound
Organohalogen 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	0.0018 g/L	ALOGPS
logP	4.02	ALOGPS
logP	4.28	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	2.03	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	92.35 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	76.49 m³·mol⁻¹	ChemAxon
Polarizability	28.2 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-004i-0009000000-1e04f02e9045676695a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0059-0089000000-ce4636ef42843742579c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-4590000000-c214cdee862736faa173	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-a48050a5834569dcd39c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0009000000-ef5d4f7a902366b7bbe1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08i0-0976000000-ac9dbb28bc6d8ba26445	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

148653

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, 5-(2,4-dichlorophenoxy)-2-nitro- (CHEM012679)

Structure for CHEM012679: Benzoic acid, 5-(2,4-dichlorophenoxy)-2-nitro-