ContaminantDB: Benzenamine, 4-isocyanato-N,N-bis(4-isocyanatophenyl)-2,5-dimethoxy-

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:59:54 UTC

Update Date

2016-11-09 01:13:56 UTC

Accession Number

CHEM009193

Identification

Common Name

Benzenamine, 4-isocyanato-N,N-bis(4-isocyanatophenyl)-2,5-dimethoxy-

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₃H₁₆N₄O₅

Average Molecular Mass

428.404 g/mol

Monoisotopic Mass

428.112 g/mol

CAS Registry Number

106790-31-2

IUPAC Name

4-isocyanato-N,N-bis(4-isocyanatophenyl)-2,5-dimethoxyaniline

Traditional Name

4-isocyanato-N,N-bis(4-isocyanatophenyl)-2,5-dimethoxyaniline

SMILES

COC1=CC(N(C2=CC=C(C=C2)N=C=O)C2=CC=C(C=C2)N=C=O)=C(OC)C=C1N=C=O

InChI Identifier

InChI=1S/C23H16N4O5/c1-31-22-12-21(23(32-2)11-20(22)26-15-30)27(18-7-3-16(4-8-18)24-13-28)19-9-5-17(6-10-19)25-14-29/h3-12H,1-2H3

InChI Key

AICHIFMREFAQPW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triarylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three aryl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Triarylamines

Alternative Parents

Substituents

Tertiary aromatic amine
P-dimethoxybenzene
Dimethoxybenzene
Aminophenyl ether
Methoxyaniline
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Aniline or substituted anilines
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Isocyanate
Organic 1,3-dipolar compound
Ether
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Organopnictogen 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	0.051 g/L	ALOGPS
logP	4.13	ALOGPS
logP	4.71	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	109.99 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	119.36 m³·mol⁻¹	ChemAxon
Polarizability	42.84 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000900000-0cc39e636961c06d74ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0002900000-8f5a179d80d3b68af9dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-1009000000-69e1563b760cf76788f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-264cfaeb60526dceb266	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0003900000-c2ee53f08c4daf9f122b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006t-3029200000-650a375d4fcacbf78edd	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

13766213

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

Benzenamine, 4-isocyanato-N,N-bis(4-isocyanatophenyl)-2,5-dimethoxy- (CHEM009193)

Structure for CHEM009193: Benzenamine, 4-isocyanato-N,N-bis(4-isocyanatophenyl)-2,5-dimethoxy-