ContaminantDB: N-Nitrosobis(2-oxopropyl)amine

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:29:22 UTC

Update Date

2016-11-09 01:15:23 UTC

Accession Number

CHEM016372

Identification

Common Name

N-Nitrosobis(2-oxopropyl)amine

Class

Small Molecule

Description

A nitrosamine that is iminodiacetone that is substituted by a nitroso group at the N-atom. It induces pancreatic ductal adenocarcinomas in Syrian golden hamsters (other rodents are not susceptible).

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
2,2'-Dioxo-di-N-propylnitrosamine	ChEBI
2,2'-Dioxopropyl-N-propylnitrosamine	ChEBI
Bis-(2-oxopropyl)-N-nitrosamine	ChEBI
BOP	ChEBI
N,N-Di(2-oxopropyl)nitrosamine	ChEBI
N-Nitroso-N,N-di(2-oxypropyl)amine	ChEBI
NBOP	MeSH
N-Nitroso-2-oxopropylpropylamine	MeSH
2,2'-BOP	MeSH
Di-oxo-di-N-propylnitrosamine	MeSH
N-Nitrosobis(2-oxypropyl)amine	MeSH
Bis(2-oxopropyl)nitrosamine	MeSH
2,2'-Dioxopropylnitrosamine	MeSH
1-[nitroso(2-Oxopropyl)amino]acetone	ChEMBL
BOP CPD	MeSH
N-Nitrosobis(2-oxopropyl)amine	MeSH
Nitrosobis(2-oxopropyl)amine	MeSH

Chemical Formula

C₆H₁₀N₂O₃

Average Molecular Mass

158.157 g/mol

Monoisotopic Mass

158.069 g/mol

CAS Registry Number

60599-38-4

IUPAC Name

1-[nitroso(2-oxopropyl)amino]propan-2-one

Traditional Name

nitrosobis(2-oxopropyl)amine

SMILES

CC(=O)CN(CC(C)=O)N=O

InChI Identifier

InChI=1S/C6H10N2O3/c1-5(9)3-8(7-11)4-6(2)10/h3-4H2,1-2H3

InChI Key

AKRYBBWYDSDZHG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic n-nitroso compounds. These are organic compounds containing a n-nitroso group -NN=O.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Organic nitroso compounds

Direct Parent

Organic N-nitroso compounds

Alternative Parents

Substituents

Organic n-nitroso compound
Ketone
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	6.55 g/L	ALOGPS
logP	-0.11	ALOGPS
logP	-0.35	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	18.17	ChemAxon
pKa (Strongest Basic)	2.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.81 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	39.32 m³·mol⁻¹	ChemAxon
Polarizability	14.77 Å³	ChemAxon
Number of Rings	0	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 (Non-derivatized) - 70eV, Positive	splash10-014l-8900000000-e7a2e4f47eb9b667f647	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	splash10-0a4i-0900000000-79991ae3ac5ae02474c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6u-1900000000-cca456120580694e54c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01w3-9600000000-1a83c58d1f49c3313f82	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-81f87f2c4f546ce5c200	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1900000000-eeb6f55d629fff4bd981	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9200000000-c534e64a85b55fb85bf2	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum