3-Hexanone

Details

• Internal ID: 672cc2e3-6090-4329-8991-5c5cae96bfe1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: hexan-3-one
• SMILES (Canonical): CCCC(=O)CC
• SMILES (Isomeric): CCCC(=O)CC
• InChI: InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3
• InChI Key: PFCHFHIRKBAQGU-UHFFFAOYSA-N
• Popularity: 412 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂O
• Molecular Weight: 100.16 g/mol
• Exact Mass: 100.088815002 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.77
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• Hexan-3-one
• 589-38-8
• Ethyl propyl ketone
• 3-Oxohexane
• Aethylpropylketon
• Ethyl n-propyl ketone
• 3-Hexanone (natural)
• FEMA No. 3290
• Aethylpropylketon [German]
• BRN 1738025
• EINECS 209-645-4
• PENTANONE, METHYL-
• DTXSID2021608
• UNII-P601A79G79
• CHEBI:89891
• P601A79G79
• 4-01-00-03301 (Beilstein Handbook Reference)
• 3-Hexanone, analytical standard
• 63072-44-6
• Hexanone-(3)
• MFCD00009402
• hexan - 3 - one
• 3-Hexanone, 98%
• 3-Hexanone, >=97%
• n-C3H7COC2H5
• 3-HEXANONE [FHFI]
• SCHEMBL107318
• DTXCID501608
• CHEMBL3184187
• Tox21_201119
• LMFA12000049
• AKOS009158136
• Hexanone, 3-; (Ethyl propyl ketone)
• LS-2797
• NCGC00248927-01
• NCGC00258671-01
• CAS-589-38-8
• FT-0615781
• H0115
• D90801
• EN300-107420
• Q223076
• InChI=1/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	+	0.9633	96.33%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.4622	46.22%
OATP2B1 inhibitior	-	0.8513	85.13%
OATP1B1 inhibitior	+	0.9403	94.03%
OATP1B3 inhibitior	+	0.9445	94.45%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9064	90.64%
P-glycoprotein inhibitior	-	0.9898	98.98%
P-glycoprotein substrate	-	0.9708	97.08%
CYP3A4 substrate	-	0.7520	75.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7622	76.22%
CYP3A4 inhibition	-	0.9816	98.16%
CYP2C9 inhibition	-	0.9463	94.63%
CYP2C19 inhibition	-	0.9518	95.18%
CYP2D6 inhibition	-	0.9451	94.51%
CYP1A2 inhibition	+	0.6993	69.93%
CYP2C8 inhibition	-	0.9796	97.96%
CYP inhibitory promiscuity	-	0.8544	85.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5900	59.00%
Carcinogenicity (trinary)	Non-required	0.7333	73.33%
Eye corrosion	+	0.9782	97.82%
Eye irritation	+	0.9937	99.37%
Skin irritation	+	0.8048	80.48%
Skin corrosion	-	0.9431	94.31%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7644	76.44%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5801	58.01%
skin sensitisation	+	0.8648	86.48%
Respiratory toxicity	-	0.9889	98.89%
Reproductive toxicity	-	0.9330	93.30%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	-	0.5702	57.02%
Acute Oral Toxicity (c)	III	0.8291	82.91%
Estrogen receptor binding	-	0.9761	97.61%
Androgen receptor binding	-	0.9555	95.55%
Thyroid receptor binding	-	0.9345	93.45%
Glucocorticoid receptor binding	-	0.9374	93.74%
Aromatase binding	-	0.9285	92.85%
PPAR gamma	-	0.8984	89.84%
Honey bee toxicity	-	0.9844	98.44%
Biodegradation	+	0.9250	92.50%
Crustacea aquatic toxicity	-	0.7532	75.32%
Fish aquatic toxicity	+	0.6446	64.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.60%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.94%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.54%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.12%	96.95%

Plants that contains it

• Coffea arabica
• Prunus persica

Cross-Links

• PubChem: 11509
• NPASS: NPC32603
• LOTUS: LTS0062664
• wikiData: Q223076