2-Ethylbutyric acid

Details

• Internal ID: 65b179c1-b97d-401e-9b5e-c45b2020d0e7
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Branched fatty acids
• IUPAC Name: 2-ethylbutanoic acid
• SMILES (Canonical): CCC(CC)C(=O)O
• SMILES (Isomeric): CCC(CC)C(=O)O
• InChI: InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
• InChI Key: OXQGTIUCKGYOAA-UHFFFAOYSA-N
• Popularity: 198 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂O₂
• Molecular Weight: 116.16 g/mol
• Exact Mass: 116.083729621 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.51
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 2-Ethylbutanoic acid
• 88-09-5
• Diethylacetic acid
• Butanoic acid, 2-ethyl-
• Acetic acid, diethyl-
• 3-Pentanecarboxylic acid
• 2-Ethyl butanoic acid
• Butyric acid, 2-ethyl-
• diethyl acetic acid
• 2-Ethyl-butyric acid
• alpha-Ethylbutyric acid
• alpha-Ethylbuytyric acid
• Kyselina diethyloctova
• 2-ethyl-butanoic acid
• FEMA No. 2429
• ethylbutyric acid
• .alpha.-Ethylbutyric acid
• NSC 11765
• 2-Ethyl-n-butyric acid
• (C2H5)2CHCOOH
• IDY8B990KE
• DTXSID2041418
• NSC-11765
• a-Ethylbutyric Acid
• WLN: QVY2&2
• 3-Pentane-Carboxylic Acid
• Kyselina diethyloctova [Czech]
• EINECS 201-796-4
• UNII-IDY8B990KE
• BRN 1098634
• AI3-04629
• Diathylessigsaure
• diethyl-acetic acid
• 2-Ethylbutanoicacid
• pentane-3-carboxylic acid
• 2-Ethylbutyric acid, 8CI
• SCHEMBL6114
• 2-Ethylbutyric acid, 99%
• 4-02-00-00950 (Beilstein Handbook Reference)
• CHEMBL184290
• DIETHYLACETIC ACID [MI]
• DTXCID0021418
• FEMA 2429
• NSC8758
• CHEBI:173424
• 2-ETHYLBUTYRIC ACID [FCC]
• 2-ETHYLBUTYRIC ACID [FHFI]
• NSC-8758
• NSC11765
• STR03488
• Tox21_301054
• LMFA01020077
• MFCD00002670
• s6057
• AKOS000120398
• CS-W004154
• HY-W004154
• CAS-88-09-5
• NCGC00248269-01
• NCGC00254956-01
• 2-Ethylbutyric acid, >=98%, FCC, FG
• E0070
• FT-0624869
• EN300-20446
• E77046
• Q-200275
• Q10844268
• F2191-0102
• Z104478232
• InChI=1/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.6137	61.37%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6490	64.90%
OATP2B1 inhibitior	-	0.8331	83.31%
OATP1B1 inhibitior	+	0.9119	91.19%
OATP1B3 inhibitior	+	0.9263	92.63%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9283	92.83%
P-glycoprotein inhibitior	-	0.9879	98.79%
P-glycoprotein substrate	-	0.9898	98.98%
CYP3A4 substrate	-	0.8198	81.98%
CYP2C9 substrate	+	1.0000	100.00%
CYP2D6 substrate	-	0.8908	89.08%
CYP3A4 inhibition	-	0.9736	97.36%
CYP2C9 inhibition	-	0.9057	90.57%
CYP2C19 inhibition	-	0.9714	97.14%
CYP2D6 inhibition	-	0.9419	94.19%
CYP1A2 inhibition	-	0.9049	90.49%
CYP2C8 inhibition	-	0.9965	99.65%
CYP inhibitory promiscuity	-	0.9795	97.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5958	59.58%
Carcinogenicity (trinary)	Non-required	0.7601	76.01%
Eye corrosion	+	0.9913	99.13%
Eye irritation	+	0.9903	99.03%
Skin irritation	+	0.8557	85.57%
Skin corrosion	+	0.9596	95.96%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7684	76.84%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.6324	63.24%
skin sensitisation	+	0.5684	56.84%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.6982	69.82%
Acute Oral Toxicity (c)	III	0.8973	89.73%
Estrogen receptor binding	-	0.9103	91.03%
Androgen receptor binding	-	0.8683	86.83%
Thyroid receptor binding	-	0.9205	92.05%
Glucocorticoid receptor binding	-	0.9375	93.75%
Aromatase binding	-	0.9228	92.28%
PPAR gamma	-	0.8869	88.69%
Honey bee toxicity	-	0.9772	97.72%
Biodegradation	+	0.9250	92.50%
Crustacea aquatic toxicity	-	0.9500	95.00%
Fish aquatic toxicity	+	0.7072	70.72%

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	90.88%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.76%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.87%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.63%	96.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.23%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.00%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.88%	99.17%

Plants that contains it

• Pelargonium graveolens

Cross-Links

• PubChem: 6915
• LOTUS: LTS0059368
• wikiData: Q10844268