2-Ethylcrotonaldehyde

Details

• Internal ID: ac22cc6d-8f20-4c02-bc56-eb1d4033e014
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated aldehydes > Enals
• IUPAC Name: (E)-2-ethylbut-2-enal
• SMILES (Canonical): CCC(=CC)C=O
• SMILES (Isomeric): CC/C(=C\C)/C=O
• InChI: InChI=1S/C6H10O/c1-3-6(4-2)5-7/h3,5H,4H2,1-2H3/b6-3+
• InChI Key: IQGZCSXWIRBTRW-ZZXKWVIFSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₀O
• Molecular Weight: 98.14 g/mol
• Exact Mass: 98.073164938 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.54
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 2-Butenal, 2-ethyl-
• 19780-25-7
• (E)-2-ethylbut-2-enal
• 2-Ethyl-2-butenal
• 2-Ethyl crotonic aldehyde
• 2-Ethyl-trans-2-butenal
• CROTONALDEHYDE, 2-ETHYL-
• 63883-69-2
• (2E)-2-Ethyl-2-butenal
• BRN 1738001
• EINECS 243-299-5
• (E)-2-ethyl-2-butenal
• 2-Ethyl-(E)-2-butenal
• CH3CH=C(C2H5)CHO
• trans-2-Ethylcrotonal
• 3-01-00-03001 (Beilstein Handbook Reference)
• 2-Butenal,2-ethyl-
• (2E)-2-ethylbut-2-enal
• 2-Ethyl-transtrans-2-butenal
• 2-Ethyl-2-butenal, AldrichCPR
• IQGZCSXWIRBTRW-ZZXKWVIFSA-
• CHEBI:141556
• AC9866
• AKOS005256260
• LS-55522
• InChI=1/C6H10O/c1-3-6(4-2)5-7/h3,5H,4H2,1-2H3/b6-3+

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.9082	90.82%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.4027	40.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8933	89.33%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8969	89.69%
P-glycoprotein inhibitior	-	0.9858	98.58%
P-glycoprotein substrate	-	0.9783	97.83%
CYP3A4 substrate	-	0.7491	74.91%
CYP2C9 substrate	-	0.5918	59.18%
CYP2D6 substrate	-	0.8311	83.11%
CYP3A4 inhibition	-	0.9719	97.19%
CYP2C9 inhibition	-	0.9080	90.80%
CYP2C19 inhibition	-	0.8881	88.81%
CYP2D6 inhibition	-	0.9146	91.46%
CYP1A2 inhibition	-	0.7572	75.72%
CYP2C8 inhibition	-	0.9753	97.53%
CYP inhibitory promiscuity	-	0.6463	64.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6500	65.00%
Carcinogenicity (trinary)	Non-required	0.6145	61.45%
Eye corrosion	+	0.9546	95.46%
Eye irritation	+	0.9942	99.42%
Skin irritation	+	0.9141	91.41%
Skin corrosion	+	0.9069	90.69%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7946	79.46%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5199	51.99%
skin sensitisation	+	0.9712	97.12%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.9000	90.00%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.5816	58.16%
Acute Oral Toxicity (c)	III	0.7932	79.32%
Estrogen receptor binding	-	0.9435	94.35%
Androgen receptor binding	-	0.9449	94.49%
Thyroid receptor binding	-	0.8492	84.92%
Glucocorticoid receptor binding	-	0.9134	91.34%
Aromatase binding	-	0.8089	80.89%
PPAR gamma	-	0.9334	93.34%
Honey bee toxicity	-	0.9693	96.93%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.8636	86.36%

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	85.56%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.40%	89.34%

Plants that contains it

• Foeniculum vulgare

Cross-Links

• PubChem: 5362897
• NPASS: NPC233482