Pentane-2,3-dione

  • GreenMolBD CID : 11
  • Molecular Formula : C5H8O2
  • Molecular Weight : 100.117
  • Exact Molecular Mass : 100.052
  • IUPAC Name : pentane-2,3-dione
  • InChI : InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3
  • InChI Key : TZMFJUDUGYTVRY-UHFFFAOYSA-N
  • Canonical SMILES : CCC(=O)C(=O)C
  • Isomeric SMILES : CCC(=O)C(=O)C
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as alpha-diketones. These are organic compounds containing two ketone groups on two adjacent carbon atoms.

1.2. Taxonomy Tree

1.3. Alternative Parent

Organic oxides; Hydrocarbon derivatives;

1.4. Molecular Framework

Aliphatic acyclic compounds

1.5. Substituents

Alpha-diketone; Organic oxide; Hydrocarbon derivative; Aliphatic acyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
0.5545 34.14 0 2 7 2 0 0 2.5979 138.4 124.371 0.723391

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-98.386871 0.16 -5.279 -10.27164 -0.28559 4.993

4. Compound Reactivity

DLP nRFG nLMR
6 2 1

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Carcinogen Non-Mutagen Toxic 0.890224 21663.7 0.160257 Moderate Strong Mild Degradable 0.499326 220.529

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes No

7. Synonyms

Name
2,3-PENTANEDIONE
pentane-2,3-dione
Acetylpropionyl
600-14-6
Acetyl propionyl
2,3-Pentadione
Acetylpropionyl (VAN)
UNII-K4WBE45SCM
Acetyl propionyl (natural)
2,3-pentane-dione
Pentan-2,3-dione
ethyl methyl diketone
FEMA No. 2841
CCRIS 2946
NSC 7613
EINECS 209-984-8
K4WBE45SCM
BRN 1699638
Benzil-related compound, 43
CH3C(O)C(O)C2H5
CHEBI:52774
TZMFJUDUGYTVRY-UHFFFAOYSA-N
MFCD00009313
SBB061626
2,3-pentandione
2,3,-pentanedione
ACMC-209mhh
23-PENTANEDIONE
AC1L1Y1F
2,3-Pentanedione, 97%
4-01-00-03660 (Beilstein Handbook Reference)
KSC160Q8B
SCHEMBL106990
CHEMBL192809
DTXSID6051435
BDBM22765
CTK0G0880
FEMA 2841
HSDB 8326
NSC7613
MolPort-003-928-409
KS-00000WY8
NSC-7613
ZINC1683666
2,3-Pentanedione(Acetyl Propionyl)
7386AF
ANW-33411
2,3-Pentanedione, analytical standard
AKOS009156847
ACN-051075
LS-3016
MCULE-3065014067
RTR-020776
TRA0097216
2,3-Pentanedione, >=96%, FCC, FG
AN-21588
CJ-06348
CJ-27763
KB-17072
OR010865
OR127960
OR205498
2,3-Pentanedione, natural, >=96%, FG
DB-003231
TR-020776
FT-0609761
P0051
ST51047633
Nat. 2.3 Pentanedione(Nat. Acetyl Propionyl)
I14-1196
Q-100694
InChI=1/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H
114866-94-3
1341-45-3

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Pentane-2,3-dione
Abelmoschus esculentus (L.) Moench Pod 3
Colocasia esculenta Linn. Cormel 2 , 5
Mangifera indica Fruit 7

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID
1 Acetylcholinesterase Homo sapiens >100000 10.1021/jm049011j 15828829
33 acetylcholinesterase (Cartwright blood group) ACHE Homo sapiens 100 239122
34 Acyl-CoA: cholesterol acyltransferase (ACAT) >100000 10.1021/jm049011j 15828829
36 Butyrylcholine esterase Homo sapiens >100000 10.1021/jm049011j 15828829
37 butyrylcholinesterase BCHE Homo sapiens 100 239166
38 Carboxylesterase 1 Oryctolagus cuniculus >100000 10.1021/jm049011j 15828829
38 Carboxylesterase 1 CES1 Homo sapiens 100 239197
39 Carboxylesterase 2 CES2 Homo sapiens 100 239272
42 Factor XIIa >100000 10.1021/jm049011j 15828829
45 liver carboxylesterase LOC100009551 Oryctolagus cuniculus 100 239167

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
87574323TCI (Tokyo Chemical Industry)Source URLSource DetailP0051Source Record URL
3139326ChemExper Chemical DirectorySource URLSource DetailsNp`@TfYZZ@@Source Record URL
143435589TimTecSource URLSource DetailSBB061626Source Record URL
143801516TimTecSource URLSource DetailST51047633Source Record URL
346693577LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN00193874Source Record URL
316397202abcr GmbHSource URLSource DetailAB118409Source Record URL
145468110AKos Consulting & SolutionsSource URLSource DetailAKOS009156847Source Record URL
349151600Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0669746Source Record URL
252501523AK Scientific, Inc. (AKSCI)Source URLSource Detail7386AFSource Record URL
162088940Chembase.cnSource URLSource Detail109741Source Record URL
312633945BiocoreSource URLSource DetailBIE018711Source Record URL
3587863261717 CheMall CorporationSource URLSource DetailBG03537794Source Record URL
3593845121717 CheMall CorporationSource URLSource DetailBG04137461Source Record URL
3603036971717 CheMall CorporationSource URLSource DetailBG07144985Source Record URL
318034920iChemical Technology USA IncSource URLSource DetailEBD28148Source Record URL
24854523Sigma-AldrichSource URLSource Detail241962_ALDRICHSource Record URL
329761339Sigma-AldrichSource URLSource Detail69043_SIALSource Record URL
24901341Sigma-AldrichSource URLSource DetailW284106_ALDRICHSource Record URL
24901342Sigma-AldrichSource URLSource DetailW284114_ALDRICHSource Record URL
223491702A&J Pharmtech CO., LTD.Source URLSource DetailCJ-06348Source Record URL
223513117A&J Pharmtech CO., LTD.Source URLSource DetailCJ-27763Source Record URL
204416846TractusSource URLSource DetailRTR-020776Source Record URL
204938614TractusSource URLSource DetailTR-020776Source Record URL
252271367TractusSource URLSource DetailTRA0097216Source Record URL
318747419Chem-Space.com DatabaseSource URLSource DetailCSC011215381Source Record URL
252080788Bide Pharmatech Ltd.Source URLSource DetailBD65996Source Record URL
319455781eNovation ChemicalsSource URLSource DetailD397721Source Record URL
91691459MolPortSource URLSource DetailMolPort-003-928-409Source Record URL
346439136King ScientificSource URLSource DetailKS-00000WY8Source Record URL
163802036King ScientificSource URLSource DetailKSC160Q8BSource Record URL
104326976ABI ChemSource URLSource DetailAC1L1Y1FSource Record URL
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256251109ZINCSource URLSource DetailZINC1683666Source Record URL
336303151Angene ChemicalSource URLSource DetailAGN-PC-0WACEHSource Record URL
252407047MolepediaSource URLSource DetailM90015413PSource Record URL
355082559MuseChemSource URLSource DetailR069146Source Record URL
342426967Wubei-BiochemSource URLSource DetailWB432838STSource Record URL
292896478Aurora Fine Chemicals LLCSource URLSource DetailA00.764.715Source Record URL
252377126AHH Chemical co.,ltdSource URLSource DetailMT-20767Source Record URL
51071873MP BiomedicalsSource URLSource Detail212404Source Record URL
85175861ISpharmSource URLSource DetailI14-1196Source Record URL
318514736CambridgeChemSource URLSource DetailT68929Source Record URL
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162294521AchemicaSource URLSource DetailACMC-209mhhSource Record URL
310278615Glentham Life Sciences Ltd.Source URLSource DetailGL4946Source Record URL
162465135ChemTikSource URLSource DetailCTK0G0880Source Record URL
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252893128MculeSource URLSource DetailMCULE-3065014067Source Record URL
341117459Boc SciencesSource URLSource Detail600-14-6Source Record URL
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162125419Nanjing KaimuboSource URLSource DetailKB-17072Source Record URL
250226045Founder PharmaSource URLSource DetailFD42743Source Record URL
318157806BePharm Ltd.Source URLSource DetailB333189Source Record URL
223675609AN PharmaTechSource URLSource DetailAN-21588Source Record URL