ContaminantDB: Aconiazide

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:39:26 UTC

Update Date

2016-11-09 01:15:53 UTC

Accession Number

CHEM018908

Identification

Common Name

Aconiazide

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{2-[(1E)-{[(pyridin-4-yl)formamido]imino}methyl]phenoxy}acetate	Generator
Isonicophen	ChEMBL
2-Formylphenoxyacetic acid isonicotinylhydrazone	MeSH

Chemical Formula

C₁₅H₁₃N₃O₄

Average Molecular Mass

299.286 g/mol

Monoisotopic Mass

299.091 g/mol

CAS Registry Number

13410-86-1

IUPAC Name

2-{2-[(1E)-{[(pyridin-4-yl)formamido]imino}methyl]phenoxy}acetic acid

Traditional Name

2-[(1E)-[(pyridin-4-ylformamido)imino]methyl]phenoxyacetic acid

SMILES

[H]\C(=N/NC(=O)C1=CC=NC=C1)C1=CC=CC=C1OCC(O)=O

InChI Identifier

InChI=1S/C15H13N3O4/c19-14(20)10-22-13-4-2-1-3-12(13)9-17-18-15(21)11-5-7-16-8-6-11/h1-9H,10H2,(H,18,21)(H,19,20)/b17-9+

InChI Key

MDFXJBQEWLCGHP-RQZCQDPDSA-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
Pyridine carboxylic acid or derivatives
Phenoxy compound
Phenol ether
Alkyl aryl ether
Pyridine
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.083 g/L	ALOGPS
logP	1.33	ALOGPS
logP	0.61	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	2.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.88 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	78.63 m³·mol⁻¹	ChemAxon
Polarizability	29.5 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	splash10-0udi-0019000000-0a104b3854a41bd93803	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-2469000000-8b86886d3e1b38fe4a3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f7o-9870000000-692dcf95b5c46e490fee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-1eef001c9fef6d65303d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-2290000000-24747de4cc5d16fe6f52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0096-8910000000-4fe4d02d755739d5a2f0	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

6433573

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

Aconiazide (CHEM018908)

Structure for CHEM018908: Aconiazide