ContaminantDB: Phenol, 4-[2-[2,5-dimethoxy-4-(2-phenyldiazenyl)phenyl]diazenyl]-

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:55:11 UTC

Update Date

2016-11-09 01:13:53 UTC

Accession Number

CHEM008924

Identification

Common Name

Phenol, 4-[2-[2,5-dimethoxy-4-(2-phenyldiazenyl)phenyl]diazenyl]-

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈N₄O₃

Average Molecular Mass

362.389 g/mol

Monoisotopic Mass

362.138 g/mol

CAS Registry Number

10000-42-7

IUPAC Name

4-{2-[2,5-dimethoxy-4-(2-phenyldiazen-1-yl)phenyl]hydrazin-1-ylidene}cyclohexa-2,5-dien-1-one

Traditional Name

4-{2-[2,5-dimethoxy-4-(2-phenyldiazen-1-yl)phenyl]hydrazin-1-ylidene}cyclohexa-2,5-dien-1-one

SMILES

COC1=CC(NN=C2C=CC(=O)C=C2)=C(OC)C=C1N=NC1=CC=CC=C1

InChI Identifier

InChI=1S/C20H18N4O3/c1-26-19-13-18(24-22-15-8-10-16(25)11-9-15)20(27-2)12-17(19)23-21-14-6-4-3-5-7-14/h3-13,24H,1-2H3

InChI Key

IIAZIENUJGIOHB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azobenzenes

Sub Class

Not Available

Direct Parent

Azobenzenes

Alternative Parents

Substituents

Azobenzene
P-dimethoxybenzene
Dimethoxybenzene
Methoxyaniline
Phenoxy compound
Methoxybenzene
Phenylhydrazine
Phenol ether
Anisole
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Cyclic ketone
Ketone
Azo compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrazone
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	0.009 g/L	ALOGPS
logP	3.77	ALOGPS
logP	5.23	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	15.28	ChemAxon
pKa (Strongest Basic)	4.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	84.64 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	110.01 m³·mol⁻¹	ChemAxon
Polarizability	38.78 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1029000000-dbceb7f21c1cb288ad62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01q9-5169000000-f877b770de32038538bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ou-9070000000-6c7861dff188c0fb8d39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1129000000-289801c8502c9495ddf1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03kc-3359000000-8668a89c0af25f2965ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-8940000000-c021521e659f2978de4d	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

5483538

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

Phenol, 4-[2-[2,5-dimethoxy-4-(2-phenyldiazenyl)phenyl]diazenyl]- (CHEM008924)

Structure for CHEM008924: Phenol, 4-[2-[2,5-dimethoxy-4-(2-phenyldiazenyl)phenyl]diazenyl]-