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Details

Stereochemistry ACHIRAL
Molecular Formula C3H6O
Molecular Weight 58.0793
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ACETONE

SMILES

CC(=O)C

InChI

InChIKey=CSCPPACGZOOCGX-UHFFFAOYSA-N
InChI=1S/C3H6O/c1-3(2)4/h1-2H3

HIDE SMILES / InChI
Molecular Formula C3H6O
Molecular Weight 58.0793
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Description

Acetone (or propanone) is the smallest and simplest ketone, which is used in cosmetic as a nail polish remover. Acetone is produced within the body because of the breakdown of stored fats and lipids as a source of energy. Such conditions as physical exercise and prolonged dieting, which lead to cleavage of fat within the body, may result in higher than average amounts of acetone in the bloodstream. The concentration of acetone in the environment doesn’t cause a neurotoxic, carcinogenic, or reproductive health hazard effect. In addition, experiments on rodents have shown that acetone possesses anticonvulsant properties.

Approval Year

1921
520
Cmax

Cmax

ValueDoseCo-administeredAnalytePopulation
1.01 mM
EXPERIMENT
https://pubmed.ncbi.nlm.nih.gov/10353310/
5.5 mmol/h other, respiratory
dose: 5.5 mmol/h
route of administration: Respiratory
experiment type: OTHER
co-administered:
ACETONE blood
Homo sapiens
population: HEALTHY
age: ADULT
sex: MALE
food status: UNKNOWN
AUC

AUC

ValueDoseCo-administeredAnalytePopulation
2.02 mM × h
EXPERIMENT
https://pubmed.ncbi.nlm.nih.gov/10353310/
5.5 mmol/h other, respiratory
dose: 5.5 mmol/h
route of administration: Respiratory
experiment type: OTHER
co-administered:
ACETONE blood
Homo sapiens
population: HEALTHY
age: ADULT
sex: MALE
food status: UNKNOWN
T1/2

T1/2

ValueDoseCo-administeredAnalytePopulation
4.3 h
EXPERIMENT
https://pubmed.ncbi.nlm.nih.gov/10353310/
5.5 mmol/h other, respiratory
dose: 5.5 mmol/h
route of administration: Respiratory
experiment type: OTHER
co-administered:
ACETONE blood
Homo sapiens
population: HEALTHY
age: ADULT
sex: MALE
food status: UNKNOWN
Overview

Overview

CYP3A4CYP2C9CYP2D6hERG

OverviewOther

Other InhibitorOther SubstrateOther Inducer
CYP1A
38

CYP2C
10

CYP2D
1

CYP2E
1

CYP3A
108
CYP2E1
63
Drug as perpetrator​

Drug as perpetrator​

TargetModalityActivityMetaboliteClinical evidence
CYP3A
146
 weak [Inhibition 134986 uM]
CYP1A
63
 yes [Inhibition 134986 uM]
CYP2C
18
 yes [Inhibition 134986 uM]
CYP2D
2
 yes [Inhibition 134986 uM]
CYP2E
3
 yes [Inhibition 134986 uM]
CYP2E1
467
 yes
Sourcing

Sourcing

Vendor/AggregatorIDURL
ChEBI
CHEBI:15347
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15347
ZINC
ZINC000000895111
http://zinc15.docking.org/substances/ZINC000000895111
eMolecules
474422
https://www.emolecules.com/cgi-bin/more?vid=474422
PubMed

PubMed

TitleDatePubMed
Galactomannans as a sieving matrix in capillary electrophoresis.
2001
Survey of transcripts in the adult Drosophila brain.
2001
The mode of toxic action of the pesticide gliftor: the metabolism of 1,3-difluoroacetone to (-)-erythro-fluorocitrate.
2001
Multi-residue determination of 41 insecticides in garlic by gas chromatography and ion trap mass spectrometry using the selective ion storage technique.
2001
Ab initio molecular orbital study of reactivity of active alkyl groups. IV. Nitrosation of acyclic carbonyl compound with methyl nitrite via "open-chain" transition state.
2001 Apr
Oxidative stress, microsomal and peroxisomal fatty acid oxidation in the liver of rats treated with acetone.
2001 Apr
Purification and N-terminal amino acid sequence of fructose-6-phosphate phosphoketolase from Bifidobacterium longum BB536.
2001 Apr
Extent of initial corneal injury as a basis for alternative eye irritation tests.
2001 Apr
Determination of 1-aminopropan-2-one, a dissolved sewage component, in water samples.
2001 Apr
Solvent use and time to pregnancy among female personnel in biomedical laboratories in Sweden.
2001 Apr
Parallel synthesis of novel heteroaromatic acromelic acid analogues from kainic acid.
2001 Apr 20
Validated gas chromatographic-mass spectrometric assay for determination of the antifreezes ethylene glycol and diethylene glycol in human plasma after microwave-assisted pivalylation.
2001 Apr 25
Kinetics and mechanism of gas-phase thermolysis using headspace-gas chromatographic analysis.
2001 Feb
Tephrosia purpurea alleviates phorbol ester-induced tumor promotion response in murine skin.
2001 Feb
Structure of hydroxynitrile lyase from Manihot esculenta in complex with substrates acetone and chloroacetone: implications for the mechanism of cyanogenesis.
2001 Feb
CO(2)-controlled sampling of alveolar gas in mechanically ventilated patients.
2001 Feb
Determination of peptides and proteins in fats and oils.
2001 Feb 1
The first acetimine gold(I) and gold(III) complexes and the first acetonine complexes.
2001 Feb 2
Proline-catalyzed asymmetric aldol reactions between ketones and alpha-unsubstituted aldehydes.
2001 Feb 22
Synthesis of a C1-C21 subunit of the protein phosphatase inhibitor tautomycin: a formal total synthesis.
2001 Feb 23
Dansylation of hydroxyl and carboxylic acid functional groups.
2001 Feb 26
[Permeabilization of yeast Trigonopsis variabilis FA10 cells for enhancing apparent activity of D-amino acid oxidase].
2001 Jan
Development of a device for the delivery of agents to bone during distraction osteogenesis.
2001 Jan
Experimental and computational mapping of the binding surface of a crystalline protein.
2001 Jan
Immunobiology of the reproductive tract in a female baboon.
2001 Jan
N(delta)-(5-hydroxy-4,6-dimethylpyrimidine-2-yl)-l-ornithine, a novel methylglyoxal-arginine modification in beer.
2001 Jan
Characterizing the performance of industrial-scale columns.
2001 Jan 26
Comparative hemolytic activity of undiluted organic water-miscible solvents for intravenous and intra-arterial injection.
2001 Jan-Feb
Does the photochemical conversion of colchicine into lumicolchicines involve triplet transients? A solvent dependence study.
2001 Mar
Sensitive indoor air monitoring of formaldehyde and other carbonyl compounds using the 2,4-dinitrophenylhydrazine method.
2001 Mar
Routine formaldehyde fixation irreversibly reduces immunoreactivity of Bcl-2 in the nuclear compartment of breast cancer cells, but not in the cytoplasm.
2001 Mar
Determination of carvedilol in human cardiac tissue by high-performance liquid chromatography.
2001 Mar
Analytical method development for 18 pesticides in house dust and settled residues using SEC, SPE, TMS methylation, and GC-MS.
2001 Mar
Sealing and dentin bond strength of adhesive systems in selected areas of perfused teeth.
2001 Mar
Headspace analysis of engine oil by gas chromatography/mass spectrometry.
2001 Mar 15
Influence of alkyl substitution on the gas-phase stability of 1-adamantyl cation and on the solvent effects in the solvolysis of 1-bromoadamantane.
2001 Mar 23
Approach to the synthesis of antitumor quassinoids from labdane diterpenes: an efficient synthesis of a picrasane-related intermediate.
2001 Mar 8
Recent chemical exposures and blood volatile organic compound levels in a large population-based sample.
2001 Mar-Apr
Mechanistic aspects of cyanogenesis from active-site mutant Ser80Ala of hydroxynitrile lyase from Manihot esculenta in complex with acetone cyanohydrin.
2001 May
A new rapid immunohistochemical staining technique using the EnVision antibody complex.
2001 May
Approaches to the synthesis of some tyrosine-derived marine sponge metabolites: synthesis of verongamine and purealidin N.
2001 May 4
Substance Class Chemical
Created
by admin
on Fri Jun 25 21:18:14 UTC 2021
Edited
by admin
on Fri Jun 25 21:18:14 UTC 2021
Record UNII
1364PS73AF
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ACETONE
EP   FCC   FHFI   HSDB   II   INCI   MART.   MI   USP-RS   VANDF   WHO-DD  
INCI  
Official Name English
ACETONE [FHFI]
Common Name English
ACETONE [VANDF]
Common Name English
ACETONE [WHO-DD]
Common Name English
DIMETHYL KETONE
Systematic Name English
PROPANONE
Systematic Name English
ACETONE [INCI]
Common Name English
ACETONE [HSDB]
Common Name English
NSC-135802
Code English
PYROACETIC ETHER
Common Name English
ACETONE [MART.]
Common Name English
DIMETHYLFORMALDEHYDE
Systematic Name English
FEMA NO. 3326
Code English
CHLOROBUTANOL IMPURITY B [EP]
Common Name English
ACETONE [FCC]
Common Name English
ACETONE [MI]
Common Name English
.BETA.-KETOPROPANE
Systematic Name English
2-PROPANONE
Systematic Name English
ACETONE [USP-RS]
Common Name English
ACETONE [EP]
Common Name English
ACETONE [EP MONOGRAPH]
Common Name English
TAIMAX
Common Name English
Classification Tree Code System Code
CFR 21 CFR 173.210
Created by admin on Fri Jun 25 21:18:15 UTC 2021 , Edited by admin on Fri Jun 25 21:18:15 UTC 2021
CFR 21 CFR 175.320
Created by admin on Fri Jun 25 21:18:15 UTC 2021 , Edited by admin on Fri Jun 25 21:18:15 UTC 2021
JECFA EVALUATION ACETONE
Created by admin on Fri Jun 25 21:18:15 UTC 2021 , Edited by admin on Fri Jun 25 21:18:15 UTC 2021
LOINC 30574-8
Created by admin on Fri Jun 25 21:18:15 UTC 2021 , Edited by admin on Fri Jun 25 21:18:15 UTC 2021
EPA PESTICIDE CODE 44101
Created by admin on Fri Jun 25 21:18:15 UTC 2021 , Edited by admin on Fri Jun 25 21:18:15 UTC 2021
LOINC 76524-8
Created by admin on Fri Jun 25 21:18:15 UTC 2021 , Edited by admin on Fri Jun 25 21:18:15 UTC 2021
Code System Code Type Description
RXCUI
178
Created by admin on Fri Jun 25 21:18:15 UTC 2021 , Edited by admin on Fri Jun 25 21:18:15 UTC 2021
PRIMARY RxNorm
ChEMBL
CHEMBL14253
Created by admin on Fri Jun 25 21:18:15 UTC 2021 , Edited by admin on Fri Jun 25 21:18:15 UTC 2021
PRIMARY
MERCK INDEX
M1335
Created by admin on Fri Jun 25 21:18:15 UTC 2021 , Edited by admin on Fri Jun 25 21:18:15 UTC 2021
PRIMARY Merck Index
ECHA (EC/EINECS)
200-662-2
Created by admin on Fri Jun 25 21:18:15 UTC 2021 , Edited by admin on Fri Jun 25 21:18:15 UTC 2021
PRIMARY
EVMPD
SUB12712MIG
Created by admin on Fri Jun 25 21:18:15 UTC 2021 , Edited by admin on Fri Jun 25 21:18:15 UTC 2021
PRIMARY
HSDB
40
Created by admin on Fri Jun 25 21:18:15 UTC 2021 , Edited by admin on Fri Jun 25 21:18:15 UTC 2021
PRIMARY
NCI_THESAURUS
C45678
Created by admin on Fri Jun 25 21:18:15 UTC 2021 , Edited by admin on Fri Jun 25 21:18:15 UTC 2021
CONCEPT Industrial Aid
WIKIPEDIA
ACETONE
Created by admin on Fri Jun 25 21:18:15 UTC 2021 , Edited by admin on Fri Jun 25 21:18:15 UTC 2021
PRIMARY
MESH
D000096
Created by admin on Fri Jun 25 21:18:15 UTC 2021 , Edited by admin on Fri Jun 25 21:18:15 UTC 2021
PRIMARY
EPA CompTox
67-64-1
Created by admin on Fri Jun 25 21:18:15 UTC 2021 , Edited by admin on Fri Jun 25 21:18:15 UTC 2021
PRIMARY
NCI_THESAURUS
C29807
Created by admin on Fri Jun 25 21:18:15 UTC 2021 , Edited by admin on Fri Jun 25 21:18:15 UTC 2021
PRIMARY
CAS
67-64-1
Created by admin on Fri Jun 25 21:18:15 UTC 2021 , Edited by admin on Fri Jun 25 21:18:15 UTC 2021
PRIMARY
FDA UNII
1364PS73AF
Created by admin on Fri Jun 25 21:18:15 UTC 2021 , Edited by admin on Fri Jun 25 21:18:15 UTC 2021
PRIMARY
PUBCHEM
180
Created by admin on Fri Jun 25 21:18:15 UTC 2021 , Edited by admin on Fri Jun 25 21:18:15 UTC 2021
PRIMARY
USP_CATALOG
1006801
Created by admin on Fri Jun 25 21:18:15 UTC 2021 , Edited by admin on Fri Jun 25 21:18:15 UTC 2021
PRIMARY USP-RS
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Related Record Type Details
Structure of ACETONE
ACTIVE MOIETY
NIH
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