ContaminantDB: 2,4-Diaminoanisole sulfate

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:49:43 UTC

Update Date

2016-11-09 01:09:22 UTC

Accession Number

CHEM004541

Identification

Common Name

2,4-Diaminoanisole sulfate

Class

Small Molecule

Description

Not Available

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Methoxybenzene-1,3-diamine; sulfate	Generator
4-Methoxybenzene-1,3-diamine; sulphate	Generator
4-Methoxybenzene-1,3-diamine; sulphuric acid	Generator
2,4-Diaminoanisole	MeSH
2,4-Diaminoanisole sulfate	MeSH
4-Methoxy-1,3-phenylenediamine	MeSH
4-Methoxy-3-phenylenediamine	MeSH
4-Methoxy-3-phenylenediamine dihydrochloride	MeSH
4-Methoxy-3-phenylenediamine sulfate	MeSH
4-Methoxy-3-phenylenediamine sulfate (1:1)	MeSH
4-Methoxy-m-phenylenediamine sulfate	MeSH
m-Diaminoanisole sulfate	MeSH
4-Methoxybenzene-1,3-diamine
sulfate
sulphate
sulphuric acid

Chemical Formula

C₇H₁₂N₂O₅S

Average Molecular Mass

236.240 g/mol

Monoisotopic Mass

236.047 g/mol

CAS Registry Number

39156-41-7

IUPAC Name

4-methoxybenzene-1,3-diamine; sulfuric acid

Traditional Name

2,4 diaminoanisole; sulfuric acid

SMILES

OS(O)(=O)=O.COC1=C(N)C=C(N)C=C1

InChI Identifier

InChI=1S/C7H10N2O.H2O4S/c1-10-7-3-2-5(8)4-6(7)9;1-5(2,3)4/h2-4H,8-9H2,1H3;(H2,1,2,3,4)

InChI Key

FDJQHYWUHGBBTO-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
Methoxybenzene
Aniline or substituted anilines
Alkyl aryl ether
Sulfuric acid
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Ether
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
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	41.7 g/L	ALOGPS
logP	0.09	ALOGPS
logP	0.16	ChemAxon
logS	-0.52	ALOGPS
pKa (Strongest Basic)	5.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	61.27 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	41.92 m³·mol⁻¹	ChemAxon
Polarizability	14.6 Å³	ChemAxon
Number of Rings	1	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	splash10-000i-0090000000-a65acc09e6bd9db5dc53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0090000000-a65acc09e6bd9db5dc53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0090000000-a65acc09e6bd9db5dc53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-8098e115d31e3db15d0a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-8098e115d31e3db15d0a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0090000000-8098e115d31e3db15d0a	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

Not Available

PubChem Compound ID

38221

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2,4-Diaminoanisole sulfate (CHEM004541)

Structure for CHEM004541: 2,4-Diaminoanisole sulfate