Diphenylguanidine

Identification

Generic Name

Diphenylguanidine

DrugBank Accession Number

DB14191

Background

Diphenylguanidine is a complexing agent used in the detection of metals and organic bases and used as an accelerator in the vulcanization of rubber. It is found in some rubber products. It is also a dermatological sensitizer and allergen.

Sensitivity to diphenylguanidine may be identified with a clinical patch test.

Type

Small Molecule

Groups

Approved, Experimental

Structure

3D

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MOLSDF3D-SDFPDBSMILESInChI

Similar Structures

Structure for Diphenylguanidine (DB14191)

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Weight

Average: 211.268
Monoisotopic: 211.110947431

Chemical Formula

C₁₃H₁₃N₃

Synonyms

• 1,3-diphenylguanidine
• DPG
• DPG vulcanizer
• Melaniline
• N,N'-diphenylguanidine
• s-Diphenylguanidine

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Pharmacology

Indication

Diphenylguanidine is approved for use within allergenic epicutaneous patch tests which are indicated for use as an aid in the diagnosis of allergic contact dermatitis (ACD) in persons 6 years of age and older.

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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

Pharmacogenomic Effects/ADRs

Not Available

Interactions

Drug Interactions

This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.

Not Available

Food Interactions

Not Available

Products

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Product Ingredients

Ingredient	UNII	CAS	InChI Key
Diphenylguanidine monohydrobromide	Not Available	93982-96-8	DSESGJJGBBAHNW-UHFFFAOYSA-N

International/Other Brands

Nocceler D / Soxinol D / Vulcacid D / Vulkazit

Mixture Products

Name	Ingredients	Dosage	Route	Labeller	Marketing Start	Marketing End	Region	Image
T.R.U.E. Test Thin-Layer Rapid Use Patch Test	Diphenylguanidine (68 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) + 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-Phenylenediamine (65 ug/48h) + p-tert-Butylphenol-formaldehyde resin (low molecular weight) (36 ug/48h)	Kit	Cutaneous	SmartPractice Denmark ApS	2012-03-01	Not applicable

Categories

Drug Categories

• Amidines
• Cell-mediated Immunity
• Increased Histamine Release
• Standardized Chemical Allergen

Chemical TaxonomyProvided by Classyfire

Description

This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Guanidines / Propargyl-type 1,3-dipolar organic compounds / Organopnictogen compounds / Hydrocarbon derivatives

Substituents

Aromatic homomonocyclic compound / Guanidine / Hydrocarbon derivative / Monocyclic benzene moiety / Organic 1,3-dipolar compound / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Propargyl-type 1,3-dipolar organic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Affected organisms

Not Available

Chemical Identifiers

UNII

6MRZ85RNHQ

CAS number

102-06-7

InChI Key

OWRCNXZUPFZXOS-UHFFFAOYSA-N

InChI

InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16)

IUPAC Name

N,N'-diphenylguanidine

SMILES

N=C(NC1=CC=CC=C1)NC1=CC=CC=C1

References

General References

Not Available

External Links

ChemSpider

7313

BindingDB

50010769

RxNav

1368170

ChEBI

144319

ChEMBL

CHEMBL77675

ZINC

ZINC000018208503

Clinical Trials

Clinical Trials

Phase	Status	Purpose	Conditions	Count

Pharmacoeconomics

Manufacturers

Not Available

Packagers

Not Available

Dosage Forms

Form	Route	Strength
Kit	Cutaneous

Prices

Not Available

Patents

Not Available

Properties

State

Not Available

Experimental Properties

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.377 mg/mL	ALOGPS
logP	2.67	ALOGPS
logP	3.13	Chemaxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	9.38	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	47.91 Å2	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	78.52 m3·mol-1	Chemaxon
Polarizability	23.32 Å3	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	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
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0930000000-12b9c6cffcafc4bbf77e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kf-9800000000-9e23afba5f56062e901a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-174e9aca04f264af97d7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-1900000000-2f5ef2e61e8d13f91f19
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-9000000000-9fa73088ac585f98f988
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-3900000000-e42cd96e3f26c9d9f305
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]-	152.3828086	predicted	DarkChem Lite v0.1.0
[M-H]-	154.438961	predicted	DarkChem Lite v0.1.0
[M-H]-	144.92732	predicted	DeepCCS 1.0 (2019)
[M+H]+	156.8177902	predicted	DarkChem Lite v0.1.0
[M+H]+	155.565661	predicted	DarkChem Lite v0.1.0
[M+H]+	147.31325	predicted	DeepCCS 1.0 (2019)
[M+Na]+	165.0071976	predicted	DarkChem Lite v0.1.0
[M+Na]+	154.627561	predicted	DarkChem Lite v0.1.0
[M+Na]+	153.53357	predicted	DeepCCS 1.0 (2019)

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Drug created at July 03, 2018 21:08 / Updated at June 12, 2020 16:53