ContaminantDB: 2-Chloro-N-methyl-N-substituted acetamide

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:52:41 UTC

Update Date

2016-11-09 01:13:52 UTC

Accession Number

CHEM008794

Identification

Common Name

2-Chloro-N-methyl-N-substituted acetamide

Class

Small Molecule

Description

A member of the class of acetamides that results from the formal condensation of acetic acid with ammonia.

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Acetamid	ChEBI
Acetic acid amide	ChEBI
Azetamid	ChEBI
CH3CONH2	ChEBI
Essigsaeureamid	ChEBI
Ethanamid	ChEBI
Ethanamide	ChEBI
Methanecarboxamide	ChEBI
Acetate amide	Generator
Acetimidic acid	HMDB
ACM	HMDB
Amid kyseliny octove	HMDB
Acetamide, monosodium salt	MeSH, HMDB

Chemical Formula

C₂H₅NO

Average Molecular Mass

59.067 g/mol

Monoisotopic Mass

59.037 g/mol

CAS Registry Number

45002

IUPAC Name

acetamide

Traditional Name

acetamide

SMILES

CC(N)=O

InChI Identifier

InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)

InChI Key

DLFVBJFMPXGRIB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboximidic acids and derivatives

Sub Class

Carboximidic acids

Direct Parent

Carboximidic acids

Alternative Parents

Substituents

Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

carboximidic acid (CHEBI:49028 )
a small molecule (ACETAMIDE )

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	369 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1	ChemAxon
logS	0.8	ALOGPS
pKa (Strongest Acidic)	16.75	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.09 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	14.47 m³·mol⁻¹	ChemAxon
Polarizability	5.76 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-94d49b439405d0f3ad41	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-94d49b439405d0f3ad41	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9000000000-44ec47d45cbb6740fd6e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 7V, positive	splash10-0a4i-9000000000-62a9b7d69257dd565e22	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 8V, positive	splash10-0a4i-9000000000-eca97902d04e534ac2d3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 9V, positive	splash10-0a4i-9000000000-51b4caaf1d8caa1dcd66	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 10V, positive	splash10-0a4i-9000000000-41fb86e31e458684dcc1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 11V, positive	splash10-0a4i-9000000000-377e3699217c3ddf653e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 12V, positive	splash10-0a4l-9000000000-9ff14ca7216ed562a12b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 13V, positive	splash10-0a4l-9000000000-c5d1fbf0f4ac79ba8500	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 14V, positive	splash10-052f-9000000000-6404591bd64c77b77610	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 15V, positive	splash10-052f-9000000000-cb5bcad9d2d9b6b736f2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 16V, positive	splash10-052f-9000000000-11dd3535e54d6ff8ef85	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 17V, positive	splash10-052f-9000000000-c49a0918dbfba17724c6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 18V, positive	splash10-052f-9000000000-14175a412c1916e3d851	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 19V, positive	splash10-052f-9000000000-215f69c60943a78528a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-505a068d8b00d3030e68	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-0164236da39cd57f6f08	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-c6fa97895f0c45a9186b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-0d3d5066ba65a1714c21	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-0d3d5066ba65a1714c21	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-90726b17dc36e29c5299	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9000000000-a6a33bf7f6d8f960c8bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-3fadaee55485aba6adcd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-c8d15248967cca08c9c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-9000000000-5361b148690025f74837	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ox-9000000000-a69a370c97bfa9746f6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-87bbaed151efac084591	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-052f-9000000000-245f2dcb7e62391b1c0a	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	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