ContaminantDB: Bendazac sodium

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:51:26 UTC

Update Date

2016-11-09 01:15:56 UTC

Accession Number

CHEM019146

Identification

Common Name

Bendazac sodium

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
Sodium 2-[(1-benzyl-1H-indazol-3-yl)oxy]acetic acid	Generator

Chemical Formula

C₁₆H₁₃N₂NaO₃

Average Molecular Mass

304.281 g/mol

Monoisotopic Mass

304.082 g/mol

CAS Registry Number

23255-99-4

IUPAC Name

sodium 2-[(1-benzyl-1H-indazol-3-yl)oxy]acetate

Traditional Name

sodium 2-[(1-benzylindazol-3-yl)oxy]acetate

SMILES

[Na+].[O-]C(=O)COC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12

InChI Identifier

InChI=1S/C16H14N2O3.Na/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12;/h1-9H,10-11H2,(H,19,20);/q;+1/p-1

InChI Key

GHFGHIKJGVMEFT-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as indazoles. Indazoles are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrazoles

Sub Class

Indazoles

Direct Parent

Indazoles

Alternative Parents

Substituents

Benzopyrazole
Indazole
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Azole
Heteroaromatic compound
Pyrazole
Carboxylic acid salt
Carboxylic acid derivative
Carboxylic acid
Ether
Azacycle
Monocarboxylic acid or derivatives
Organic alkali metal salt
Organic oxide
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic zwitterion
Organic sodium salt
Organic salt
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.18 g/L	ALOGPS
logP	3.31	ALOGPS
logP	3.06	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	0.35	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	67.18 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	99.6 m³·mol⁻¹	ChemAxon
Polarizability	28.47 Å³	ChemAxon
Number of Rings	3	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	splash10-0a4i-3029000000-a1cf97fd67982f2eb688	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9031000000-a84907d4246dbb1002bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9210000000-f342b4f87332b48cd9e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0019000000-bbae8121f0dc951e12a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0901000000-66c10224a508e321956d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03fr-5393000000-4c0bac3d2aa176ebc96a	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

31020

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

Bendazac sodium (CHEM019146)

Structure for CHEM019146: Bendazac sodium