ContaminantDB: PHENOL-FORMALDEHYDE, CROSS-LINKED, TRIETHYLENETETRAMINE ACTIVATED

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:22:01 UTC

Update Date

2016-11-09 01:09:52 UTC

Accession Number

CHEM007156

Identification

Common Name

PHENOL-FORMALDEHYDE, CROSS-LINKED, TRIETHYLENETETRAMINE ACTIVATED

Class

Small Molecule

Description

It is used as a food additive .

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Formaldehyde-phenol-triethylenetetramine copolymer	HMDB
Poly(formaldehyde-CO-phenol-CO-triethylenetetramine)	HMDB
Triethylenetetramine, formaldehyde, phenol polymer	HMDB

Chemical Formula

C₁₃H₂₆N₄O₂

Average Molecular Mass

270.371 g/mol

Monoisotopic Mass

270.206 g/mol

CAS Registry Number

32610-77-8

IUPAC Name

(2-aminoethyl)({2-[(2-aminoethyl)amino]ethyl})amine; formaldehyde; phenol

Traditional Name

formaldehyde; phenol; trien

SMILES

C=O.OC1=CC=CC=C1.NCCNCCNCCN

InChI Identifier

InChI=1S/C6H18N4.C6H6O.CH2O/c7-1-3-9-5-6-10-4-2-8;7-6-4-2-1-3-5-6;1-2/h9-10H,1-8H2;1-5,7H;1H2

InChI Key

NBZZTGGDZKVWPZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-hydroxy-4-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Secondary aliphatic amine
Secondary amine
Amine
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Not Available

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
logP	-2.2	ChemAxon
pKa (Strongest Basic)	9.77	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	76.1 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	43.32 m³·mol⁻¹	ChemAxon
Polarizability	18.04 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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 ( TMS) - 70eV, Positive	splash10-0g4i-9300000000-afd565a878ea36c74def	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-87d37e44db4aeaa95106	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0090000000-87d37e44db4aeaa95106	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0090000000-87d37e44db4aeaa95106	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-800f2137717c3959c619	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-800f2137717c3959c619	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0090000000-800f2137717c3959c619	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

HMDB0032466

FooDB ID

FDB010068

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

61912

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

PHENOL-FORMALDEHYDE, CROSS-LINKED, TRIETHYLENETETRAMINE ACTIVATED (CHEM007156)

Structure for CHEM007156: PHENOL-FORMALDEHYDE, CROSS-LINKED, TRIETHYLENETETRAMINE ACTIVATED