ContaminantDB: Tris(1-aziridinyl)phosphine oxide

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

Record Information

Version

1.0

Creation Date

2016-05-20 16:13:28 UTC

Update Date

2016-11-09 01:15:19 UTC

Accession Number

CHEM016074

Identification

Common Name

Tris(1-aziridinyl)phosphine oxide

Class

Small Molecule

Description

Not Available

Contaminant Sources

IARC Carcinogens Group 3

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
TEPA	Kegg
APO	Kegg
Triethylenephosphoramide	MeSH

Chemical Formula

C₆H₁₂N₃OP

Average Molecular Mass

173.156 g/mol

Monoisotopic Mass

173.072 g/mol

CAS Registry Number

545-55-1

IUPAC Name

1-[bis(aziridin-1-yl)phosphoroso]aziridine

Traditional Name

TEPA

SMILES

O=P(N1CC1)(N1CC1)N1CC1

InChI Identifier

InChI=1S/C6H12N3OP/c10-11(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2

InChI Key

FYAMXEPQQLNQDM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic phosphoramides. These are organic compounds containing the phosphoric acid amide functional group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Organic phosphoramides

Direct Parent

Organic phosphoramides

Alternative Parents

Substituents

Organic phosphoric acid amide
Azacycle
Organoheterocyclic compound
Aziridine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

phosphoramide (CHEBI:82546 )

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	85 g/L	ALOGPS
logP	-0.56	ALOGPS
logP	-1.9	ChemAxon
logS	-0.31	ALOGPS
pKa (Strongest Basic)	0.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.33 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	42.73 m³·mol⁻¹	ChemAxon
Polarizability	16.33 Å³	ChemAxon
Number of Rings	3	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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000x-9700000000-936894927fbc8146a2d8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006t-0900000000-f131c61f723f76efc2ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000x-9600000000-0e2d39d84e94077e76c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-094ed7d07866a6602bef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1900000000-7b5f28f21c7a39506cf2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0adl-0900000000-2b2b2f1c78bc863b8289	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-63b31654a62e4832bb95	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

HMDB0258822

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

10550

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

C19543

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Tris(1-aziridinyl)phosphine oxide (CHEM016074)

Structure for CHEM016074: Tris(1-aziridinyl)phosphine oxide