ContaminantDB: Hexanoic acid, 2-(2-formyl-4-nitrophenoxy)-

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:15:12 UTC

Update Date

2016-11-09 01:22:48 UTC

Accession Number

CHEM042803

Identification

Common Name

Hexanoic acid, 2-(2-formyl-4-nitrophenoxy)-

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
2-(2-Formyl-4-nitrophenoxy)hexanoate	Generator

Chemical Formula

C₁₃H₁₅NO₆

Average Molecular Mass

281.264 g/mol

Monoisotopic Mass

281.090 g/mol

CAS Registry Number

335153-21-4

IUPAC Name

2-(2-formyl-4-nitrophenoxy)hexanoic acid

Traditional Name

2-(2-formyl-4-nitrophenoxy)hexanoic acid

SMILES

CCCCC(OC1=CC=C(C=C1C=O)N(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C13H15NO6/c1-2-3-4-12(13(16)17)20-11-6-5-10(14(18)19)7-9(11)8-15/h5-8,12H,2-4H2,1H3,(H,16,17)

InChI Key

BQZBIATZHUXDFL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenoxyacetic acid derivatives

Direct Parent

Phenoxyacetic acid derivatives

Alternative Parents

Substituents

Phenoxyacetate
Nitrophenyl ether
Nitrobenzaldehyde
Nitrobenzene
Nitro fatty acid
Medium-chain fatty acid
Phenol ether
Phenoxy compound
Nitroaromatic compound
Benzoyl
Benzaldehyde
Aryl-aldehyde
Alkyl aryl ether
Fatty acid
Fatty acyl
Monosaccharide
Organic nitro compound
C-nitro compound
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Aldehyde
Organonitrogen compound
Organooxygen compound
Organic nitrogen 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	0.084 g/L	ALOGPS
logP	2.42	ALOGPS
logP	2.93	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	2.81	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	109.42 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	70.73 m³·mol⁻¹	ChemAxon
Polarizability	26.72 Å³	ChemAxon
Number of Rings	1	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	splash10-01q9-0190000000-d1cd6e12ebc64b6ac309	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02t9-4690000000-0963df65798666060c42	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gbc-8900000000-43aa59286deaaaf82eec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01q9-0190000000-ce3492727422ab094c9c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0950000000-555a556acad05a9c640d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kk-0900000000-c5d5fab88afb74b418b2	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

11173557

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

Hexanoic acid, 2-(2-formyl-4-nitrophenoxy)- (CHEM042803)

Structure for CHEM042803: Hexanoic acid, 2-(2-formyl-4-nitrophenoxy)-