Butanamide, 3-oxo- (CED0191037)

Record Information

Version

1.0

Creation Date

2016-05-19 04:05:18 UTC

Update Date

2026-08-22 18:36:37 UTC

Accession Number

CHEM012972

Identification

Common Name

Butanamide, 3-oxo-

Class

Small Molecule

Description

Butanamide, 3-oxo- is an organic compound with the formula C4H7NO2 and an average molecular weight of 101.11 g/mol. Butanamide, 3-oxo- belongs to the fatty amides, a subclass of fatty acyls within the organic compounds. This substance has been identified in or released from three recorded sources, including drinking water and water supply (drinking water), as well as electrical and electronic equipment such as gas filled discharge tubes with solid cathode and antennas. The recorded route of exposure for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
AAA	ChEBI
Acetoacetic acid amide	ChEBI
Acetylacetamide	ChEBI
Acetoacetate amide	Generator

Chemical Formula

C₄H₇NO₂

Average Molecular Mass

101.105 g/mol

Monoisotopic Mass

101.048 g/mol

CAS Registry Number

5977-14-0

IUPAC Name

3-oxobutanimidic acid

Traditional Name

3-oxobutanimidic acid

SMILES

CC(=O)CC(O)=N

InChI Identifier

InChI=1S/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7)

InChI Key

GCPWJFKTWGFEHH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

Fatty amides

Alternative Parents

Substituents

1,3-dicarbonyl compound
Fatty amide
Primary carboxylic acid amide
Ketone
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

monocarboxylic acid amide (CHEBI:28515 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	4.89 g/L	ALOGPS
logP	-0.64	ALOGPS
logP	-2.6	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	13.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	61.15 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	35.3 m³·mol⁻¹	ChemAxon
Polarizability	9.57 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ue9-9400000000-da72f3d305f7cc449841	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-015i-9000000000-0c7e28573207dbefd20d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-087bb11e9bd6b599bf75	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-4900000000-b0ee6b7da28c4d8ef21e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0zgl-9300000000-a5d7afde676681f44cd6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-639456198e00f218cf57	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
1235.0	Log mg/kg	[690:2200]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
523	Gas Filled Discharge Tubes With Solid Cathode	Electrical & Electronic Equipment	Not Available
633	Azo Dyes	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P48029	Humans	Predicted (SEA)	0.467095
Click to view 3D structure	Lysine-specific demethylase 2A	Q9Y2K7	Humans	Predicted (SEA)	11.5995
Click to view 3D structure	Histone lysine demethylase PHF8	Q9UPP1	Humans	Predicted (SEA)	2.02408
Click to view 3D structure	Lysine-specific demethylase 5C	P41229	Humans	Predicted (SEA)	23.1212
Click to view 3D structure	Nitric oxide synthase, inducible	P35228	Humans	Predicted (SEA)	17.049
Click to view 3D structure	Nitric oxide synthase, inducible	P29477	Mus musculus	Predicted (SEA)	28.9599
Click to view 3D structure	Olfactory receptor 51E2	Q9H255	Humans	Predicted (SEA)	3.97031
Click to view 3D structure	Nitric oxide synthase 1	P29475	Humans	Predicted (SEA)	250.752
Click to view 3D structure	Egl nine homolog 1	Q9GZT9	Humans	Predicted (SEA)	536.537
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	1565.78
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	2091.57
Click to view 3D structure	Neuraminidase	P03468	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	Predicted (SEA)	80.6518
Click to view 3D structure	Neuraminidase	B4URF0	Influenza A virus	Predicted (SEA)	102.839
Click to view 3D structure	Nitric oxide synthase 1	P29476	Rattus norvegicus	Predicted (SEA)	209.259
Click to view 3D structure	Neuraminidase	P03474	Influenza B virus (strain B/Lee/1940)	Predicted (SEA)	13.7015
Click to view 3D structure	Beta-lactamase VIM-1	Q9XAY4	Pseudomonas aeruginosa	Predicted (SEA)	3.42537
Click to view 3D structure	Lysine-specific demethylase 4E	B2RXH2	Humans	Predicted (SEA)	785.732
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	2113.61
Click to view 3D structure	Gamma-glutamyl hydrolase	Q92820	Humans	Predicted (SEA)	27.3251
Click to view 3D structure	Neuraminidase	A5Z252	Influenza A virus	Predicted (SEA)	120.199
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	3081.58
Click to view 3D structure	Carnitine palmitoyltransferase 1A	Q9MYX2	Sus scrofa	Predicted (SEA)	36.667
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	119.654
Click to view 3D structure	Neuraminidase	P03470	Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))	Predicted (SEA)	14.48
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	B7UJP3	Escherichia coli O127:H6 (strain E2348/69 / EPEC)	Predicted (SEA)	8.01847