ContaminantDB: p-Anisidine

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

Record Information

Version

1.0

Creation Date

2014-10-14 21:19:54 UTC

Update Date

2026-04-03 07:52:05 UTC

Accession Number

CHEM003940

Identification

Common Name

p-Anisidine

Class

Small Molecule

Description

p-Anisidine is a polyphenol compound found in foods of plant origin (1). p-Anisidine belongs to the family of Anisoles. These are organic compounds contaiing a methoxybenzene or a derivative thereof.

Contaminant Sources

Clean Air Act Chemicals
FooDB Chemicals
HPV EPA Chemicals
IARC Carcinogens Group 3
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Food Toxin
Metabolite
Natural Compound
Plant Toxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Amino-4-methoxybenzene	ChEBI
4-Aminoanisole	ChEBI
4-Anisidine	ChEBI
4-Methoxyaniline	ChEBI
4-Methoxybenzenamine	ChEBI
4-Methoxybenzeneamine	ChEBI
p-Aminoanisole	ChEBI
p-Anisylamine	ChEBI
p-Methoxyaniline	ChEBI
p-Methoxyphenylamine	ChEBI
Para-anisidine	ChEBI
1-Methoxy-4-amino-benzen (p-anisidin)	HMDB
1-Methoxy-4-amino-benzene / p-anisidine	HMDB
4-Methoxy-1-aminobenzene	HMDB
4-METHOXY-aniline	HMDB
4-Methoxy-benzenamine	HMDB
4-Methoxy-phenylamine	HMDB
beta -Anisidine	HMDB
p-Amino-anisole	HMDB
p-Dianisidine	HMDB
p-Methoxy-aniline	HMDB
4-Anisidine monoacid conjugate	HMDB
4-Anisidine hydrochloride	HMDB

Chemical Formula

C₇H₉NO

Average Molecular Mass

123.153 g/mol

Monoisotopic Mass

123.068 g/mol

CAS Registry Number

104-94-9

IUPAC Name

4-methoxyaniline

Traditional Name

P-anisidine

SMILES

COC1=CC=C(N)C=C1

InChI Identifier

InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3

InChI Key

BHAAPTBBJKJZER-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aminophenyl ethers. These are aromatic compounds that contain a phenol ether, which carries an amine group on the benzene ring.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Aminophenyl ether
Methoxyaniline
Phenoxy compound
Anisole
Aniline or substituted anilines
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Amine
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

methoxybenzene (CHEBI:82388 )

Biological Properties

Status

Detected and Not Quantified

Origin

Endogenous

Cellular Locations

Cytoplasm
Extracellular

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	57.2 °C
Boiling Point	Not Available
Solubility	21 mg/mL at 20 °C

Predicted Properties

Property	Value	Source
Water Solubility	23 g/L	ALOGPS
logP	1.01	ALOGPS
logP	0.99	ChemAxon
logS	-0.73	ALOGPS
pKa (Strongest Basic)	5.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	35.25 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	37.22 m³·mol⁻¹	ChemAxon
Polarizability	13.26 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ab9-4900000000-a2f147705f92caffa50b	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ab9-5900000000-3786160ae4a86463960a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ab9-6900000000-7b56ba31080ccebf1c7c	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ab9-4900000000-a2f147705f92caffa50b	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ab9-5900000000-3786160ae4a86463960a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ab9-6900000000-7b56ba31080ccebf1c7c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-7900000000-ace7d2515045ec577c96	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-00di-3900000000-9340c1e52aa934343504	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-00dl-4900000000-981b7bdbdc8a245cf92b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-00di-3900000000-63a61ad2be2d08fadf22	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00di-3900000000-908b34f5735c945c5af0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-006x-9600000000-6b2b1476aca3afcb35bd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00di-3900000000-c75e78fba9334f9906cb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-00di-3900000000-c4dd3d97c81c38a09218	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0006-9200000000-b1978d72d517017bece2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0006-9100000000-0aac88621e5ecc786eb9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-00dl-5900000000-7aff6600364371e72f8a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-006x-9600000000-acd97347f6da33affebb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0006-9100000000-59bdad940cf1b2fc298d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0006-9200000000-dff7c219aaeb1df5ce5c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-d5da0445283dde8ccd7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1900000000-4341782a6b8ca513df5b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00o1-9000000000-de3205684c1de23008ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-2a6e63bb8854a28ac6fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1900000000-1514385accd772fa8d7a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9500000000-16f033ef9b3412bc1f44	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-f25e1ff30b1468ce2435	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dl-6900000000-f0ba7c95c60a6df0881f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0k96-9000000000-9840e6c411c8bfeafcc0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-c9b01cd6ed2252316c57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dj-9800000000-baca2db1d5267a6ee2f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9000000000-a7e4f7fbeb7a132bb471	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

oral ingestion, inhalation or skin contact

Mechanism of Toxicity

p-Anisidine reacts with secondary oxidation products such as aldehydes and ketones in fats and oils. (Wikipedia)

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

3, not classifiable as to its carcinogenicity to humans. (2)

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

P-Anisidine is the most toxic of the three isomers of anisidine and causes blood damage upon oral ingestion, inhalation or skin contact. If heated strongly, it may release very toxic fumes of nitrogen oxides. (Wikipedia)

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0029300

FooDB ID