ContaminantDB: Benzenesulfonic acid, 3-[2-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-1-naphthalenyl]diazenyl]-, sodium salt (1:1)

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:15:51 UTC

Update Date

2016-11-09 01:14:49 UTC

Accession Number

CHEM013642

Identification

Common Name

Benzenesulfonic acid, 3-[2-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-1-naphthalenyl]diazenyl]-, sodium salt (1:1)

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₁₇H₁₄O₄

Average Molecular Mass

282.295 g/mol

Monoisotopic Mass

282.089 g/mol

CAS Registry Number

67674-28-6

IUPAC Name

5-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

Traditional Name

5-methoxy-2-(4-methoxyphenyl)chromen-4-one

SMILES

COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C=CC=C2O1

InChI Identifier

InChI=1S/C17H14O4/c1-19-12-8-6-11(7-9-12)16-10-13(18)17-14(20-2)4-3-5-15(17)21-16/h3-10H,1-2H3

InChI Key

LUCPCQIWHDVLMX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 5-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C5 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

5-O-methylated flavonoids

Alternative Parents

Substituents

4p-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
Flavone
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Pyranone
Alkyl aryl ether
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous ester
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	0.015 g/L	ALOGPS
logP	3.35	ALOGPS
logP	2.65	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	15.35	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.9 m³·mol⁻¹	ChemAxon
Polarizability	29.93 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	splash10-001i-0090000000-2406f1266c437748e520	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0090000000-9d171b10021f564a64ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-3790000000-0b9f4a7b56941a21e8f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-8c84fa2d77a3f750aef4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0090000000-8ede076ffcabf8e61bb5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zpj-3690000000-0dd72b459c663229bf75	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

688669

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

Benzenesulfonic acid, 3-[2-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-1-naphthalenyl]diazenyl]-, sodium salt (1:1) (CHEM013642)

Structure for CHEM013642: Benzenesulfonic acid, 3-[2-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-1-naphthalenyl]diazenyl]-, sodium salt (1:1)