U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C3H6O
Molecular Weight 58.0791
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Acetone

SMILES

CC(C)=O

InChI

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

HIDE SMILES / InChI
Molecular Formula C3H6O
Molecular Weight 58.0791
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
1447
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
71

CYP2C
19

CYP2D
3

CYP2E
4

CYP3A
208
CYP2E1
121
Drug as perpetrator​

Drug as perpetrator​

TargetModalityActivityMetaboliteClinical evidence
CYP3A
291
 weak [Inhibition 134986 uM]
CYP1A
119
 yes [Inhibition 134986 uM]
CYP2C
33
 yes [Inhibition 134986 uM]
CYP2D
4
 yes [Inhibition 134986 uM]
CYP2E
13
 yes [Inhibition 134986 uM]
CYP2E1
929
 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
Isolation and characterization of rheumatoid arthritis synovial fibroblasts from primary culture--primary culture cells markedly differ from fourth-passage cells.
2001
The mode of toxic action of the pesticide gliftor: the metabolism of 1,3-difluoroacetone to (-)-erythro-fluorocitrate.
2001
Direct and sensitized photoprocesses of bis-benzimidazole dyes and the effects of surfactants and DNA.
2001 Apr
Phenolic constituents from the core of kenaf (Hibiscus cannabinus).
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
Comparing conventional and acetone-precipitated dog allergen extract skin testing.
2001 Apr
Purification, N-terminal amino acid sequence, and some properties of Cu, Zn-superoxide dismutase from Japanese flounder (Paralichthys olivaceus) hepato-pancreas.
2001 Apr
An investigation on the biological activity of Combretum species.
2001 Apr
Determination of 1-aminopropan-2-one, a dissolved sewage component, in water samples.
2001 Apr
Volatile ketone formation in bacteria: release of 3-oxopentanoate by soil pseudomonads during growth on heptanoate.
2001 Apr
Parallel synthesis of novel heteroaromatic acromelic acid analogues from kainic acid.
2001 Apr 20
Kinetics of the lipase-catalyzed synthesis of glucose esters in acetone.
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
Activation of enzymes for nonaqueous biocatalysis by denaturing concentrations of urea.
2001 Apr 7
Synthesis, expression and characterisation of peptides comprised of perfect repeat motifs based on a wheat seed storage protein.
2001 Apr 7
Prandtl-number dependence of heat transport in turbulent Rayleigh-Bénard convection.
2001 Apr 9
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
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
Dansylation of hydroxyl and carboxylic acid functional groups.
2001 Feb 26
Experimental and computational mapping of the binding surface of a crystalline protein.
2001 Jan
A technique for preserving pigmentation in some capsalid monogeneans for taxonomic purposes.
2001 Jan
N(delta)-(5-hydroxy-4,6-dimethylpyrimidine-2-yl)-l-ornithine, a novel methylglyoxal-arginine modification in beer.
2001 Jan
Molybdenum determination in iron matrices by ICP-AES after separation and preconcentration using polyurethane foam.
2001 Jan 2
Characterizing the performance of industrial-scale columns.
2001 Jan 26
Isolation and characterization of a new ribosome inactivating protein, momorgrosvin, from seeds of the monk's fruit Momordica grosvenorii.
2001 Jan 5
Isolation and characterization of a protein from Mendole (Spicara maena) eggs that binds to DNA and inhibits its replication as well as its acid precipitation.
2001 Jan-Feb
Comparative hemolytic activity of undiluted organic water-miscible solvents for intravenous and intra-arterial injection.
2001 Jan-Feb
Hemin (Fe(3+))-- and heme (Fe(2+))--smectite conjugates as a model of hemoprotein based on spectrophotometry.
2001 Jan-Feb
Effects of carbodiimide crosslinking conditions on the physical properties of laminated intestinal submucosa.
2001 Jul
Use of solvents in industries in Korea: experience in Sinpyeong-Jangrim industrial complex.
2001 Mar
Evidence for toxic effects of alkylphenols from Ginkgo biloba in the hen's egg test (HET).
2001 Mar
Antinociceptive activity of Malvastrum coromandelinum.
2001 Mar
Ketone bodies in milk and blood of dairy cows: relationship between concentrations and utilization for detection of subclinical ketosis.
2001 Mar
Determination of acetone in cow milk by Fourier transform infrared spectroscopy for the detection of subclinical ketosis.
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
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
Recent chemical exposures and blood volatile organic compound levels in a large population-based sample.
2001 Mar-Apr
Preparation and characterization of hCG-loaded polylactide or poly(lactide-co-glycolide) microspheres using a modified water-in-oil-in-water (w/o/w) emulsion solvent evaporation technique.
2001 Mar-Apr
Involvement of lipid peroxidation in spontaneous pancreatitis in WBN/Kob rats.
2001 May
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
Enhanced resolution of membranes in cultured cells by cryoimmobilization and freeze-substitution.
2001 May 15
New selectivity in peptide hydrolysis by metal complexes. Platinum(II) complexes promote cleavage of peptides next to the tryptophan residue.
2001 May 7
A mechanistic study of the reaction between a diiron(II) complex [FeII(2)(mu-OH)2(6-Me3-TPA)2](2+) and O2 to form a diiron(III) peroxo complex.
2001 May 7
Substance Class Chemical
Created
by admin
on Fri Dec 16 16:12:26 UTC 2022
Edited
by admin
on Fri Dec 16 16:12:26 UTC 2022
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
DIMETHYL KETONE
Systematic Name English
PROPANONE
Systematic Name English
ACETONE [INCI]
Common Name English
ACETONE [HSDB]
Common Name English
NSC-135802
Code English
ISOFLURANE IMPURITY F [EP IMPURITY]
Common Name English
Acetone [WHO-DD]
Common Name English
PYROACETIC ETHER
Common Name English
ACETONE [MART.]
Common Name English
DIMETHYLFORMALDEHYDE
Systematic Name English
FEMA NO. 3326
Code 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
CHLOROBUTANOL IMPURITY B [EP IMPURITY]
Common Name English
ACETONE [EP IMPURITY]
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 Dec 16 16:12:26 UTC 2022 , Edited by admin on Fri Dec 16 16:12:26 UTC 2022
CFR 21 CFR 175.320
Created by admin on Fri Dec 16 16:12:26 UTC 2022 , Edited by admin on Fri Dec 16 16:12:26 UTC 2022
JECFA EVALUATION ACETONE
Created by admin on Fri Dec 16 16:12:26 UTC 2022 , Edited by admin on Fri Dec 16 16:12:26 UTC 2022
LOINC 30574-8
Created by admin on Fri Dec 16 16:12:26 UTC 2022 , Edited by admin on Fri Dec 16 16:12:26 UTC 2022
EPA PESTICIDE CODE 44101
Created by admin on Fri Dec 16 16:12:26 UTC 2022 , Edited by admin on Fri Dec 16 16:12:26 UTC 2022
LOINC 76524-8
Created by admin on Fri Dec 16 16:12:26 UTC 2022 , Edited by admin on Fri Dec 16 16:12:26 UTC 2022
Code System Code Type Description
RXCUI
178
Created by admin on Fri Dec 16 16:12:26 UTC 2022 , Edited by admin on Fri Dec 16 16:12:26 UTC 2022
PRIMARY RxNorm
ChEMBL
CHEMBL14253
Created by admin on Fri Dec 16 16:12:26 UTC 2022 , Edited by admin on Fri Dec 16 16:12:26 UTC 2022
PRIMARY
NSC
135802
Created by admin on Fri Dec 16 16:12:26 UTC 2022 , Edited by admin on Fri Dec 16 16:12:26 UTC 2022
PRIMARY
MERCK INDEX
M1335
Created by admin on Fri Dec 16 16:12:26 UTC 2022 , Edited by admin on Fri Dec 16 16:12:26 UTC 2022
PRIMARY Merck Index
ECHA (EC/EINECS)
200-662-2
Created by admin on Fri Dec 16 16:12:26 UTC 2022 , Edited by admin on Fri Dec 16 16:12:26 UTC 2022
PRIMARY
EVMPD
SUB12712MIG
Created by admin on Fri Dec 16 16:12:26 UTC 2022 , Edited by admin on Fri Dec 16 16:12:26 UTC 2022
PRIMARY
HSDB
40
Created by admin on Fri Dec 16 16:12:26 UTC 2022 , Edited by admin on Fri Dec 16 16:12:26 UTC 2022
PRIMARY
CHEBI
15347
Created by admin on Fri Dec 16 16:12:26 UTC 2022 , Edited by admin on Fri Dec 16 16:12:26 UTC 2022
PRIMARY
NCI_THESAURUS
C45678
Created by admin on Fri Dec 16 16:12:26 UTC 2022 , Edited by admin on Fri Dec 16 16:12:26 UTC 2022
CONCEPT Industrial Aid
DAILYMED
1364PS73AF
Created by admin on Fri Dec 16 16:12:26 UTC 2022 , Edited by admin on Fri Dec 16 16:12:26 UTC 2022
PRIMARY
WIKIPEDIA
ACETONE
Created by admin on Fri Dec 16 16:12:26 UTC 2022 , Edited by admin on Fri Dec 16 16:12:26 UTC 2022
PRIMARY
MESH
D000096
Created by admin on Fri Dec 16 16:12:26 UTC 2022 , Edited by admin on Fri Dec 16 16:12:26 UTC 2022
PRIMARY
EPA CompTox
DTXSID8021482
Created by admin on Fri Dec 16 16:12:26 UTC 2022 , Edited by admin on Fri Dec 16 16:12:26 UTC 2022
PRIMARY
NCI_THESAURUS
C29807
Created by admin on Fri Dec 16 16:12:26 UTC 2022 , Edited by admin on Fri Dec 16 16:12:26 UTC 2022
PRIMARY
RS_ITEM_NUM
1006801
Created by admin on Fri Dec 16 16:12:26 UTC 2022 , Edited by admin on Fri Dec 16 16:12:26 UTC 2022
PRIMARY
CAS
67-64-1
Created by admin on Fri Dec 16 16:12:26 UTC 2022 , Edited by admin on Fri Dec 16 16:12:26 UTC 2022
PRIMARY
FDA UNII
1364PS73AF
Created by admin on Fri Dec 16 16:12:26 UTC 2022 , Edited by admin on Fri Dec 16 16:12:26 UTC 2022
PRIMARY
PUBCHEM
180
Created by admin on Fri Dec 16 16:12:26 UTC 2022 , Edited by admin on Fri Dec 16 16:12:26 UTC 2022
PRIMARY
Related Record Type Details
CYTOCHROME P450 2E1
METABOLIC ENZYME -> INDUCER
Related Record Type Details
Structure of INDOMETHACIN SODIUM
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (GC)
USP
Structure of METHYL ALCOHOL
IMPURITY -> PARENT
CHROMATOGRAPHIC PURITY (GC)
EP
Structure of ISOPROPYL ALCOHOL
IMPURITY -> PARENT
CHROMATOGRAPHIC PURITY (GC)
EP
Structure of CEFOXITIN SODIUM
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (GC)
USP
Structure of CHLOROBUTANOL
PARENT -> IMPURITY
Structure of DESFLURANE
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (GC)
USP
Structure of ISOFLURANE
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (GC)
EP
Structure of ISOFLURANE
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (GC)
USP
Structure of DOXORUBICIN HYDROCHLORIDE
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (GC)
USP
Structure of BENZENE
IMPURITY -> PARENT
CHROMATOGRAPHIC PURITY (GC)
EP
Related Record Type Details
Structure of Acetone
ACTIVE MOIETY
NIH
NCATS
PRIVACY ACT
ACCESSIBILITY
DISCLAIMER
HHS VULNERABILITY DISCLOSURE
For language access assistance, contact the NCATS Public Information Officer
National Center for Advancing Translational Sciences (NCATS),
6701 Democracy Boulevard, Bethesda MD 20892-4874 • 301-594-8966