ContaminantDB: Oxiranemethanamine, N,N'-(methylenedi-4,1-phenylene)bis[N-(oxiranylmethyl)-

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:40:51 UTC

Update Date

2016-11-09 01:14:24 UTC

Accession Number

CHEM011558

Identification

Common Name

Oxiranemethanamine, N,N'-(methylenedi-4,1-phenylene)bis[N-(oxiranylmethyl)-

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Tetraglycidyl-4,4'-methylene dianiline	MeSH
TGMDA	MeSH

Chemical Formula

C₂₅H₃₀N₂O₄

Average Molecular Mass

422.525 g/mol

Monoisotopic Mass

422.221 g/mol

CAS Registry Number

28768-32-3

IUPAC Name

4-[(4-{bis[(oxiran-2-yl)methyl]amino}phenyl)methyl]-N,N-bis[(oxiran-2-yl)methyl]aniline

Traditional Name

4-({4-[bis(oxiran-2-ylmethyl)amino]phenyl}methyl)-N,N-bis(oxiran-2-ylmethyl)aniline

SMILES

C(C1CO1)N(CC1CO1)C1=CC=C(CC2=CC=C(C=C2)N(CC2CO2)CC2CO2)C=C1

InChI Identifier

InChI=1S/C25H30N2O4/c1-5-20(26(10-22-14-28-22)11-23-15-29-23)6-2-18(1)9-19-3-7-21(8-4-19)27(12-24-16-30-24)13-25-17-31-25/h1-8,22-25H,9-17H2

InChI Key

FAUAZXVRLVIARB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Tertiary amine
Dialkyl ether
Oxirane
Ether
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.037 g/L	ALOGPS
logP	3.13	ALOGPS
logP	3.65	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	1.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	56.6 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	119.63 m³·mol⁻¹	ChemAxon
Polarizability	47.01 Å³	ChemAxon
Number of Rings	6	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	splash10-00di-0020900000-73f9d60dc089fdd30114	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-1194400000-73853b638e0187cb2513	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9468000000-78dadaf82f3ed3111b69	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0001900000-bfa6eb4108bdf6f2a520	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00xr-1107900000-f4f36581342d5d9833e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-2009000000-8de202e8334ba2591324	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

91593

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

Oxiranemethanamine, N,N'-(methylenedi-4,1-phenylene)bis[N-(oxiranylmethyl)- (CHEM011558)

Structure for CHEM011558: Oxiranemethanamine, N,N'-(methylenedi-4,1-phenylene)bis[N-(oxiranylmethyl)-