3-Pentanone

Details

• Internal ID: 5614d781-e813-409e-98a8-e36241cc9215
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: pentan-3-one
• SMILES (Canonical): CCC(=O)CC
• SMILES (Isomeric): CCC(=O)CC
• InChI: InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3
• InChI Key: FDPIMTJIUBPUKL-UHFFFAOYSA-N
• Popularity: 2,406 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₀O
• Molecular Weight: 86.13 g/mol
• Exact Mass: 86.073164938 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.38
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• Pentan-3-one
• Diethyl ketone
• 96-22-0
• Dimethylacetone
• Methacetone
• Propione
• Ethyl ketone
• Metacetone
• Diethylcetone
• DIETHYLKETONE
• Pentanone-3
• Ethyl propionyl
• Diethylcetone [French]
• NSC 8653
• HSDB 5301
• EINECS 202-490-3
• UN1156
• UNII-9SLZ98M9NK
• 9SLZ98M9NK
• AI3-24337
• DEK
• DTXSID6021820
• CHEBI:87755
• NSC-8653
• EC 202-490-3
• 3-PENTANONE-1,1,1,5,5,5-D6
• diethylketon
• dietyl ketone
• di-ethyl ketone
• 3-pentanon
• 3-Pentanona
• 3-penta none
• ethyl ethyl ketone
• 1-pentan-3-one
• 1,3-Dimethylacetone
• pentan - 3 - one
• DEK (CHRIS Code)
• 3-Oxylatopentane-3-ylium
• 3-Pentanon (Dietylketon)
• Dietylketon (3-Pentanon)
• 3-Pentanone, >=99%
• DIETHYL KETONE [MI]
• 3-PENTANONE [HSDB]
• CHEMBL45315
• DTXCID301820
• WLN: 2V2
• (C2H5)2CO
• 3-Pentanone, analytical standard
• 3-Pentanone, for HPLC, 96%
• NSC8653
• Pentanone, 3-; (Diethyl ketone)
• AMY11060
• Pentanone, 3-; (Diethyl ketone)
• Tox21_200677
• BBL027755
• LMFA12000001
• MFCD00009320
• NA1156
• STL281851
• AKOS000119714
• UN 1156
• CAS-96-22-0
• 3-Pentanone, ReagentPlus(R), >=99%
• NCGC00166068-01
• NCGC00166068-02
• NCGC00258231-01
• 3-Pentanone 100 microg/mL in Acetonitrile
• LS-101912
• FT-0616299
• P0061
• Diethyl ketone [UN1156] [Flammable liquid]
• EN300-20108
• Diethyl ketone [UN1156] [Flammable liquid]
• 3-Pentanone, ReagentPlus(R), >=99.0% (GC)
• A845564
• Q223112
• F0001-2290
• Z104476878
• InChI=1/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.8853	88.53%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5963	59.63%
OATP2B1 inhibitior	-	0.8669	86.69%
OATP1B1 inhibitior	+	0.9629	96.29%
OATP1B3 inhibitior	+	0.9562	95.62%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9130	91.30%
P-glycoprotein inhibitior	-	0.9877	98.77%
P-glycoprotein substrate	-	0.9892	98.92%
CYP3A4 substrate	-	0.8000	80.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7622	76.22%
CYP3A4 inhibition	-	0.9744	97.44%
CYP2C9 inhibition	-	0.9450	94.50%
CYP2C19 inhibition	-	0.9185	91.85%
CYP2D6 inhibition	-	0.9408	94.08%
CYP1A2 inhibition	-	0.5831	58.31%
CYP2C8 inhibition	-	0.9925	99.25%
CYP inhibitory promiscuity	-	0.8801	88.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5900	59.00%
Carcinogenicity (trinary)	Non-required	0.7503	75.03%
Eye corrosion	+	0.9894	98.94%
Eye irritation	+	0.9948	99.48%
Skin irritation	+	0.8749	87.49%
Skin corrosion	-	0.8894	88.94%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7730	77.30%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5449	54.49%
skin sensitisation	+	0.8382	83.82%
Respiratory toxicity	-	1.0000	100.00%
Reproductive toxicity	-	0.7889	78.89%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.5367	53.67%
Acute Oral Toxicity (c)	III	0.8270	82.70%
Estrogen receptor binding	-	0.9553	95.53%
Androgen receptor binding	-	0.9305	93.05%
Thyroid receptor binding	-	0.9006	90.06%
Glucocorticoid receptor binding	-	0.9254	92.54%
Aromatase binding	-	0.8938	89.38%
PPAR gamma	-	0.8731	87.31%
Honey bee toxicity	-	0.9859	98.59%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	-	0.7676	76.76%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1075138	Q9NUW8	Tyrosyl-DNA phosphodiesterase 1	14125.4 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.87%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.72%	96.95%
CHEMBL2581	P07339	Cathepsin D	82.89%	98.95%

Plants that contains it

• Ananas comosus
• Basella alba
• Capsicum annuum
• Cichorium endivia
• Medicago sativa
• Opuntia ficus-indica
• Perilla frutescens
• Perilla frutescens var. crispa
• Zea mays
• Zingiber mioga

Cross-Links

• PubChem: 7288
• NPASS: NPC147212
• ChEMBL: CHEMBL45315
• LOTUS: LTS0030661
• wikiData: Q223112