ContaminantDB: 3,3'-Dimethoxybenzidine

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:36:24 UTC

Update Date

2016-11-09 01:09:17 UTC

Accession Number

CHEM004167

Identification

Common Name

3,3'-Dimethoxybenzidine

Class

Small Molecule

Description

Not Available

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
IARC Carcinogens Group 2B
My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ortho-dianisidine	Kegg
Dianisidine	MeSH
Dianisidine dihydrochloride	MeSH
Hydrochloride, dianisidine	MeSH
O-Dianisidine	MeSH
3,3' Dimethoxybenzidine	MeSH
Dianisidine hydrochloride	MeSH
Sulfate, dianisidine	MeSH
Dianisidine sulfate	MeSH
Dihydrochloride, dianisidine	MeSH
O Dianisidine	MeSH

Chemical Formula

C₁₄H₁₆N₂O₂

Average Molecular Mass

244.289 g/mol

Monoisotopic Mass

244.121 g/mol

CAS Registry Number

119-90-4

IUPAC Name

4-(4-amino-3-methoxyphenyl)-2-methoxyaniline

Traditional Name

dianisidine

SMILES

COC1=C(N)C=CC(=C1)C1=CC(OC)=C(N)C=C1

InChI Identifier

InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3

InChI Key

JRBJSXQPQWSCCF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 3,3'-disubstituted benzidines. These are organic compounds containing a benzidine skeleton, which is substituted only at the 3- and 3'-positions.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

3,3'-disubstituted benzidines

Alternative Parents

Substituents

3,3'-disubstituted benzidine
Aminophenyl ether
Methoxyaniline
Phenoxy compound
Anisole
Phenol ether
Aniline or substituted anilines
Methoxybenzene
Alkyl aryl ether
Ether
Primary amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Amine
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

biphenyls (CHEBI:82321 )
a small molecule (CPD0-1477 )

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	0.17 g/L	ALOGPS
logP	2.02	ALOGPS
logP	1.65	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	4.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.5 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	73.52 m³·mol⁻¹	ChemAxon
Polarizability	26.91 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-0290000000-6c2f368a60cc2aa46449	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-000i-0900000000-1333a5f624be8d18c6fc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-000i-0900000000-c87e752c4ad6e95d4bb2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-000i-0950000000-401593244e5df19498f3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0002-0090000000-76c8fdc90ef40061b7ba	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-001i-0390000000-f94a069bc831f0cc93b1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 80V, Positive	splash10-000i-0910000000-a6efe7b1db0b5a58a4f2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0a4r-0900000000-d8c4ae57acfd1e07818d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-000t-0090000000-035457a2c2436dce3097	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-001i-0090000000-be51ee56a3dceab37e5c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-001i-0090000000-e7ba29d3e7fa3fce971f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-001i-0190000000-dc7e78dc2f932a4dbdcd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0910000000-8deb33a8f1d04bd854f5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0udr-0590000000-7b71d0252223f6f0a88e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0005-0090000000-c72b307fdbd49d025527	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001m-0090000000-43bc39af92506eb5680c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-7baf4d101a9926a6325b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0190000000-cd00e4735dd15dc6aa51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03ej-1930000000-26fdfa2d8770951e27a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-e4fa9ad96d42a8354ff9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0090000000-8d74a657222d85ed49e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0095-7970000000-c7a47fd9604c76b498ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-20e51451d2fb6fc55d16	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ot-0390000000-258f21c546da39c18975	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ed-0930000000-bb9f923cf7efa11bf325	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-ba98f00aedf482df562f	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

HMDB0246003

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

8104

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

C19231

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

3,3'-Dimethoxybenzidine (CHEM004167)

Structure for CHEM004167: 3,3'-Dimethoxybenzidine