p-Phenylenediamine

Identification

Generic Name

p-Phenylenediamine

DrugBank Accession Number

DB14141

Background

Not Available

Type

Small Molecule

Groups

Approved, Experimental

Structure

3D

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MOLSDF3D-SDFPDBSMILESInChI

Similar Structures

Structure for p-Phenylenediamine (DB14141)

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Weight

Average: 108.144
Monoisotopic: 108.068748266

Chemical Formula

C₆H₈N₂

Synonyms

• 1,4-Benzenediamine
• 1,4-diaminobenzene
• 1,4-phenylenediamine
• 4-Aminoaniline
• 4-phenylenediamine
• p-Diaminobenzene
• para-phenylenediamine
• paraphenylene-diamine
• PPD
• pPDA

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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action

Not Available

Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism

Not Available

Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects

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Toxicity

Not Available

Pathways

Not Available

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Not Available

Interactions

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Not Available

Food Interactions

No interactions found.

Products

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Product Ingredients

Ingredient	UNII	CAS	InChI Key
p-Phenylenediamine dihydrochloride	GL418131I1	624-18-0	IYXMNTLBLQNMLM-UHFFFAOYSA-N

Over the Counter Products

Name	Dosage	Strength	Route	Labeller	Marketing Start	Marketing End	Region	Image
Beautiful Womans Hair Loves Colorful Bubbles Hair Dye 3n Dark Brown	Liquid	0.01 mg/1mL	Topical	Modlina Cosmetics Co., Ltd	2013-08-12	Not applicable
ELF Color	Cream	9.58 g/479.39g	Topical	Giod Co.	2015-09-05	Not applicable
Obeo The Mee Plus Hair Color Cream Dark Brown	Cream	2.39 mg/150g	Topical	CPbio Co., Ltd	2016-03-02	Not applicable
Obeo The Mee Plus Hair Color Cream Natural Brown	Cream	1.2 mg/150g	Topical	CPbio Co., Ltd	2016-03-02	Not applicable
TMCA HAIR COLOR Number Six (Natural dark brown)	Liquid	1.6 g/100g	Topical	Gahwa Well Food Co.,Ltd	2015-09-03	Not applicable

Mixture Products

Name	Ingredients	Dosage	Route	Labeller	Marketing Start	Marketing End	Region	Image
T.R.U.E. Test Thin-Layer Rapid Use Patch Test	p-Phenylenediamine (65 ug/48h) + 2,2'-Dibenzothiazyl disulfide (20 ug/48h) + 2-mercaptobenzothiazole (61 ug/48h) + 4-(Isopropylamino)diphenylamine (10 ug/48h) + Bacitracin (486 ug/48h) + Balsam of Peru (648 ug/48h) + Benzocaine (378 ug/48h) + Benzylparaben (162 ug/48h) + Bisphenol A diglycidyl ether (32 ug/48h) + Bromothalonil (4 ug/48h) + Bronopol (203 ug/48h) + Budesonide (0.8 ug/48h) + Butylparaben (162 ug/48h) + Chlorquinaldol (77 ug/48h) + Cinchocaine hydrochloride (66 ug/48h) + Cinnamaldehyde (41 ug/48h) + Cinnamyl alcohol (63 ug/48h) + Clioquinol (77 ug/48h) + Cobalt chloride hexahydrate (4 ug/48h) + Diazolidinylurea (446 ug/48h) + Potassium dichromate (15.7 ug/48h) + Dipentamethylenethiuram disulfide (5.5 ug/48h) + Diphenylguanidine (68 ug/48h) + Disperse Blue 106 (41 ug/48h) + Disulfiram (5.5 ug/48h) + Ditiocarb zinc (68 ug/48h) + Ethyl hydroxybenzoate (162 ug/48h) + Ethylenediamine (18 ug/48h) + Eugenol (41 ug/48h) + Evernia prunastri (81 ug/48h) + Formaldehyde (146 ug/48h) + Geraniol (81 ug/48h) + Hydrocortisone butyrate (16 ug/48h) + Hydroxycitronellal (63 ug/48h) + Imidurea (486 ug/48h) + Isoeugenol (17 ug/48h) + Lanolin alcohols (810 ug/48h) + Methylchloroisothiazolinone (3 ug/48h) + Methylparaben (162 ug/48h) + Morpholinylmercaptobenzothiazole (20 ug/48h) + N,N'-diphenyl-1,4-phenylenediamine (25 ug/48h) + N-Cyclohexyl-N'-phenyl-1,4-phenylenediamine (25 ug/48h) + Neomycin sulfate (486 ug/48h) + Nickel sulfate hexahydrate (36 ug/48h) + Parthenolide (2 ug/48h) + Propylparaben (162 ug/48h) + Quaternium-15 (81 ug/48h) + Rosin (972 ug/48h) + Sodium aurotiosulfate (23 ug/48h) + Tetracaine hydrochloride (66 ug/48h) + Tetramethylthiuram monosulfide (5.5 ug/48h) + Thimerosal (6 ug/48h) + Thiohexam (20 ug/48h) + Thiram (5.5 ug/48h) + Tixocortol pivalate (2 ug/48h) + Zinc dibutyldithiocarbamate (68 ug/48h) + alpha-Amyl cinnamaldehyde (17 ug/48h) + p-tert-Butylphenol-formaldehyde resin (low molecular weight) (36 ug/48h)	Kit	Cutaneous	SmartPractice Denmark ApS	2012-03-01	Not applicable

Unapproved/Other Products

Name	Ingredients	Dosage	Route	Labeller	Marketing Start	Marketing End	Region	Image
Beautiful Womans Hair Loves Colorful Bubbles Hair Dye 3n Dark Brown	p-Phenylenediamine (0.01 mg/1mL)	Liquid	Topical	Modlina Cosmetics Co., Ltd	2013-08-12	Not applicable
ELF Color	p-Phenylenediamine (9.58 g/479.39g)	Cream	Topical	Giod Co.	2015-09-05	Not applicable
Obeo The Mee Plus Hair Color Cream Dark Brown	p-Phenylenediamine (2.39 mg/150g)	Cream	Topical	CPbio Co., Ltd	2016-03-02	Not applicable
Obeo The Mee Plus Hair Color Cream Natural Brown	p-Phenylenediamine (1.2 mg/150g)	Cream	Topical	CPbio Co., Ltd	2016-03-02	Not applicable
TMCA HAIR COLOR Number Six (Natural dark brown)	p-Phenylenediamine (1.6 g/100g)	Liquid	Topical	Gahwa Well Food Co.,Ltd	2015-09-03	Not applicable

Categories

Drug Categories

• Amines
• Amino Acids, Peptides, and Proteins
• Aniline Compounds
• Antigens
• Antigens, Bacterial
• Azo Compounds
• Bacterial Proteins
• Biological Factors
• Cell-mediated Immunity
• Coloring Agents
• Compounds used in a research, industrial, or household setting
• Diamines
• Increased Histamine Release
• Indicators and Reagents
• Laboratory Chemicals
• Polyamines
• Proteins
• Standardized Chemical Allergen
• Tuberculin

Chemical TaxonomyProvided by Classyfire

Description

This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Aniline and substituted anilines

Alternative Parents

Primary amines / Organopnictogen compounds / Hydrocarbon derivatives

Substituents

Amine / Aniline or substituted anilines / Aromatic homomonocyclic compound / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Primary amine

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenylenediamine (CHEBI:51403) / a small molecule (CPD-10835)

Affected organisms

Not Available

Chemical Identifiers

UNII

U770QIT64J

CAS number

106-50-3

InChI Key

CBCKQZAAMUWICA-UHFFFAOYSA-N

InChI

InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2

IUPAC Name

benzene-1,4-diamine

SMILES

NC1=CC=C(N)C=C1

References

General References

Not Available

External Links

KEGG Compound

C19499

ChemSpider

13835179

RxNav

1362740

ChEBI

51403

ChEMBL

CHEMBL403741

ZINC

ZINC000008294962

Wikipedia

P-Phenylenediamine

Clinical Trials

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Phase	Status	Purpose	Conditions	Count

Pharmacoeconomics

Manufacturers

Not Available

Packagers

Not Available

Dosage Forms

Form	Route	Strength
Liquid	Topical	0.01 mg/1mL
Cream	Topical	9.58 g/479.39g
Cream	Topical	2.39 mg/150g
Cream	Topical	1.2 mg/150g
Kit	Cutaneous
Liquid	Topical	1.6 g/100g

Prices

Not Available

Patents

Not Available

Properties

State

Not Available

Experimental Properties

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	75.8 mg/mL	ALOGPS
logP	-0.01	ALOGPS
logP	0.32	Chemaxon
logS	-0.15	ALOGPS
pKa (Strongest Basic)	6.46	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	2	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	52.04 Å2	Chemaxon
Rotatable Bond Count	0	Chemaxon
Refractivity	35.46 m3·mol-1	Chemaxon
Polarizability	11.72 Å3	Chemaxon
Number of Rings	1	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Not Available

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Mass Spectrum (Electron Ionization)	MS	splash10-0a4i-9800000000-e3b4bf12745fc30aecd9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-591d027e456b5eaaf39b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-ca71bddf12ad60a0f159
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a6r-6900000000-e36a025cf38c667690ee
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1900000000-dbd828f8d4bd69a93715
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udl-9000000000-9454889d1f3030104834
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-9000000000-f367df6a1f4add94a2ca
1H NMR Spectrum	1D NMR	Not Applicable
13C NMR Spectrum	1D NMR	Not Applicable
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å2)	Source type	Source
[M-H]-	121.89571	predicted	DeepCCS 1.0 (2019)
[M+H]+	125.23604	predicted	DeepCCS 1.0 (2019)
[M+Na]+	133.90022	predicted	DeepCCS 1.0 (2019)

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Drug created at June 27, 2018 19:32 / Updated at June 22, 2021 18:16