ContaminantDB: N,N'-Diphenylguanidine

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:56:49 UTC

Update Date

2016-11-09 01:13:54 UTC

Accession Number

CHEM009019

Identification

Common Name

N,N'-Diphenylguanidine

Class

Small Molecule

Description

Guanidine carrying a phenyl substituent on each of the two amino groups. It is used as an accelerator in the rubber industry.

Contaminant Sources

HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
S-Diphenylguanidine	ChEBI
NN'-Diphenyl-guanidine	ChEMBL
Diphenylguanidine	MeSH
Diphenylguanidine hydrochloride	MeSH
Diphenylguanidine monohydrochloride	MeSH
Sym-diphenylguanidine	MeSH
Diphenylguanidine sulfate (2:1)	MeSH
1,3-Diphenylguanidine	MeSH

Chemical Formula

C₁₃H₁₃N₃

Average Molecular Mass

211.268 g/mol

Monoisotopic Mass

211.111 g/mol

CAS Registry Number

102-06-7

IUPAC Name

N,N'-diphenylguanidine

Traditional Name

N,N'-diphenylguanidine

SMILES

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

InChI Identifier

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)

InChI Key

OWRCNXZUPFZXOS-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Substituents

Monocyclic benzene moiety
Guanidine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
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	0.38 g/L	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	22.09 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

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-b96d18ec275f2f860e24	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-3290000000-2cfdb12ecdd98764efa7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9600000000-833fd04ce66038214f50	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2090000000-3c8cab9b413126101031	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dl-8190000000-798348badba7704c640b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-2304a6022c73fa414e02	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

144319

PubChem Compound ID

7594

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=30891769

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=6693001

N,N'-Diphenylguanidine (CHEM009019)

Structure for CHEM009019: N,N'-Diphenylguanidine