ContaminantDB: 4-(4-Nitrophenylazo)-2,6-di-sec-butyl-phenol

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:04:06 UTC

Update Date

2016-11-09 01:13:59 UTC

Accession Number

CHEM009392

Identification

Common Name

4-(4-Nitrophenylazo)-2,6-di-sec-butyl-phenol

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₂₅N₃O₃

Average Molecular Mass

355.438 g/mol

Monoisotopic Mass

355.190 g/mol

CAS Registry Number

111850-24-9

IUPAC Name

2,6-bis(butan-2-yl)-4-[2-(4-nitrophenyl)hydrazin-1-ylidene]cyclohexa-2,5-dien-1-one

Traditional Name

4-[2-(4-nitrophenyl)hydrazin-1-ylidene]-2,6-bis(sec-butyl)cyclohexa-2,5-dien-1-one

SMILES

CCC(C)C1=CC(C=C(C(C)CC)C1=O)=NNC1=CC=C(C=C1)N(=O)=O

InChI Identifier

InChI=1S/C20H25N3O3/c1-5-13(3)18-11-16(12-19(20(18)24)14(4)6-2)22-21-15-7-9-17(10-8-15)23(25)26/h7-14,21H,5-6H2,1-4H3

InChI Key

NYEUYHYXILSRFC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Aromatic monoterpenoid
Nitrobenzene
Nitroaromatic compound
Phenylhydrazine
Benzenoid
Monocyclic benzene moiety
Organic nitro compound
Cyclic ketone
C-nitro compound
Ketone
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Hydrazone
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
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	0.0026 g/L	ALOGPS
logP	5.6	ALOGPS
logP	6.22	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	15.92	ChemAxon
pKa (Strongest Basic)	4.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	87.28 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	106.31 m³·mol⁻¹	ChemAxon
Polarizability	39.54 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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-0009000000-c46dff381025c7d49474	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zg0-3009000000-0271c231068363a4c1be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9220000000-5413adc7ffd1f4b25f41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0009000000-ca95434f2e7d7ac012b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0009000000-0a7a105cc4c4d810d619	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05dm-5961000000-cf48c92055368a36240a	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

14945785

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

4-(4-Nitrophenylazo)-2,6-di-sec-butyl-phenol (CHEM009392)

Structure for CHEM009392: 4-(4-Nitrophenylazo)-2,6-di-sec-butyl-phenol