2,3-Hexanedione

Details

• Internal ID: 9114d27a-f650-428a-a121-1bb49e71ab6a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Alpha-diketones
• IUPAC Name: hexane-2,3-dione
• SMILES (Canonical): CCCC(=O)C(=O)C
• SMILES (Isomeric): CCCC(=O)C(=O)C
• InChI: InChI=1S/C6H10O2/c1-3-4-6(8)5(2)7/h3-4H2,1-2H3
• InChI Key: MWVFCEVNXHTDNF-UHFFFAOYSA-N
• Popularity: 319 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₀O₂
• Molecular Weight: 114.14 g/mol
• Exact Mass: 114.068079557 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.94
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 3848-24-6
• hexane-2,3-dione
• Acetylbutyryl
• Acetyl butyryl
• Methyl propyl diketone
• Hexanedione
• Butyryl acetyl
• FEMA No. 2558
• 2,3-hexandione
• EINECS 223-350-8
• NSC 31665
• UNII-559ANR3NVS
• BRN 1699896
• 559ANR3NVS
• AI3-35989
• DTXSID2047066
• CHEBI:87583
• NSC-31665
• 2,3-Hexanodione;Methyl propyl diketone;methylpropyldiketone
• 2,3-hexanodiona
• 2,3-Hexanodione
• Methyl propyl glyoxal
• hexane - 2,3 - dione
• HEXANEDIONE, 2,3-
• SCHEMBL108066
• CHEMBL3187497
• DTXCID0027066
• FEMA 2558
• 2,3-HEXANEDIONE [FHFI]
• 2,3-Hexanedione, >=95%, FG
• NSC31665
• Tox21_302349
• LMFA12000247
• MFCD00009398
• 2,3-Hexanedione, analytical standard
• AKOS015899028
• 2,3-Hexanedione, natural, 96%, FG
• LS-2795
• 2,3-Hexanedione, technical grade, 90%
• NCGC00256020-01
• CAS-3848-24-6
• CS-0258819
• FT-0609744
• EN300-7149590
• A846404
• Q11186388

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9893	98.93%
Caco-2	+	0.8187	81.87%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6058	60.58%
OATP2B1 inhibitior	-	0.8471	84.71%
OATP1B1 inhibitior	+	0.9266	92.66%
OATP1B3 inhibitior	+	0.9440	94.40%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9219	92.19%
P-glycoprotein inhibitior	-	0.9819	98.19%
P-glycoprotein substrate	-	0.9635	96.35%
CYP3A4 substrate	-	0.7374	73.74%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.7760	77.60%
CYP3A4 inhibition	-	0.9740	97.40%
CYP2C9 inhibition	-	0.9200	92.00%
CYP2C19 inhibition	-	0.9138	91.38%
CYP2D6 inhibition	-	0.9311	93.11%
CYP1A2 inhibition	-	0.5122	51.22%
CYP2C8 inhibition	-	0.9845	98.45%
CYP inhibitory promiscuity	-	0.9153	91.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.7415	74.15%
Eye corrosion	+	0.9684	96.84%
Eye irritation	+	0.9797	97.97%
Skin irritation	+	0.7755	77.55%
Skin corrosion	-	0.7466	74.66%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7458	74.58%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	+	0.7717	77.17%
Respiratory toxicity	-	0.9778	97.78%
Reproductive toxicity	-	0.8087	80.87%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.5206	52.06%
Acute Oral Toxicity (c)	III	0.8223	82.23%
Estrogen receptor binding	-	0.9794	97.94%
Androgen receptor binding	-	0.8944	89.44%
Thyroid receptor binding	-	0.9249	92.49%
Glucocorticoid receptor binding	-	0.9732	97.32%
Aromatase binding	-	0.9389	93.89%
PPAR gamma	-	0.9456	94.56%
Honey bee toxicity	-	0.9601	96.01%
Biodegradation	+	0.9750	97.50%
Crustacea aquatic toxicity	-	0.7732	77.32%
Fish aquatic toxicity	-	0.6412	64.12%

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	92.16%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.27%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	87.29%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.09%	99.17%
CHEMBL255	P29275	Adenosine A2b receptor	80.44%	98.59%

Plants that contains it

• Vitis vinifera

Cross-Links

• PubChem: 19707
• NPASS: NPC30338
• LOTUS: LTS0087165
• wikiData: Q11186388