(L)-ethyl lactate

Details

• Internal ID: d791f085-87cd-4d8b-b2ed-f24036ff6825
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: ethyl (2S)-2-hydroxypropanoate
• InChI: InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3/t4-/m0/s1
• InChI Key: LZCLXQDLBQLTDK-BYPYZUCNSA-N
• Popularity: 112 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₀O₃
• Molecular Weight: 118.13 g/mol
• Exact Mass: 118.062994177 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): -0.07
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• (-)-ETHYL L-LACTATE
• (L)-ethyl lactate
• (L)-(-)-ethyl lactate
• Ethyl (S)-2-hydroxypropionate
• Propanoic acid, 2-hydroxy-, ethyl ester, (2S)-
• (-)-ethyl lactate
• GA1IKU79WZ
• DTXSID9042336
• EINECS 211-694-1
• (S)-(-)-ethyl lactate
• ETHYL LACTATE, S-
• ETHYL LACTATE NATURAL
• DTXCID7022336
• Lactic acid, ethyl ester, (S)
• EC 211-694-1
• Propanoic acid, 2-hydroxy-, ethyl ester, (S)-
• FEMA NO. 2440, L-
• (-)-ETHYL 2-HYDROXYPROPIONATE
• LACTIC ACID, ETHYL ESTER, (-)-
• ethyl llactate
• Purasolv EL
• ()Ethyl lactate
• Purasolv ELECT
• ()Ethyl Llactate
• (L)()Ethyl lactate
• LLactic acid ethyl ester
• RefChem:406581
• Ethyl (S)2hydroxypropionate
• ()Ethyl (S)2hydroxypropionate
• (S)()2Hydroxypropionic acid ethyl ester
• Propanoic acid, 2hydroxy, ethyl ester, (2S)
• 211-694-1
• 687-47-8
• ethyl (2S)-2-hydroxypropanoate
• Ethyl L-(-)-Lactate
• ethyl (2S)-lactate
• Ethyl L(-)-lactate
• (S)-ethyl 2-hydroxypropanoate
• (S)-Ethyl lactate
• Ethyl (S)-2-hydroxypropanoate
• MFCD00004518
• Ethyl (S)-(-)-lactate
• L-Ethyl lactate
• ethyl-l-lactate
• ethyl (s)-lactate
• (S)-(-)-2-Hydroxypropionic acid ethyl ester
• ethyl L-(+)-lactate
• 2-hydroxy-(2S)-propanoic acid ethyl ester
• UNII-GA1IKU79WZ
• L-Lactic acid ethyl ester
• (S)-(+)-ethyl lactate
• (S)-Lactic acid-ethyl ester
• SCHEMBL284806
• ethyl-(S)-2 hydroxypropionate
• SCHEMBL4894392
• (-)-Ethyl L-lactate, 98%
• CHEMBL3560966
• L-(+)-lactic acid ethyl ester
• CHEBI:78322
• L-(-)-Lactic Acid Ethyl Ester
• MSK1674
• (-)-Ethyl L-lactate, 98.5%
• Tox21_303905
• (-)-Ethyl (S)-2-hydroxypropionate
• BBL009712
• STL141077
• AKOS005111060
• ethyl (2S)-(-)-2-hydroxypropanoate
• FE10069
• (S)-2-hydroxypropionic acid ethyl ester
• NCGC00357157-01
• (S)-2-hydroxy-propionic acid ethyl ester
• CAS-687-47-8
• (-)-Ethyl L-lactate, analytical standard
• (2S)-2-hydroxy-propionic acid ethyl ester
• CS-0096322
• L0162
• NS00079999
• EN300-67374
• D75729
• F095008
• (-)-Ethyl L-lactate, photoresist grade, >=99.0%
• Q27147757
• (-)-Ethyl L-lactate, purum, >=98.0% (sum of enantiomers, GC)
• (S)-(-)-Ethyl lactate;(-)-Ethyl (S)-2-hydroxypropionate;(S)-(-)-2-Hydroxypropionic acid ethyl ester;L-Lactic acid ethyl ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9685	96.85%
Caco-2	-	0.6625	66.25%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8705	87.05%
OATP2B1 inhibitior	-	0.8525	85.25%
OATP1B1 inhibitior	+	0.9579	95.79%
OATP1B3 inhibitior	+	0.9483	94.83%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9304	93.04%
P-glycoprotein inhibitior	-	0.9869	98.69%
P-glycoprotein substrate	-	0.9949	99.49%
CYP3A4 substrate	-	0.7050	70.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8589	85.89%
CYP3A4 inhibition	-	0.9526	95.26%
CYP2C9 inhibition	-	0.8942	89.42%
CYP2C19 inhibition	-	0.9504	95.04%
CYP2D6 inhibition	-	0.9442	94.42%
CYP1A2 inhibition	-	0.8891	88.91%
CYP2C8 inhibition	-	0.9949	99.49%
CYP inhibitory promiscuity	-	0.8284	82.84%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6523	65.23%
Carcinogenicity (trinary)	Non-required	0.6924	69.24%
Eye corrosion	+	0.8286	82.86%
Eye irritation	+	0.9726	97.26%
Skin irritation	+	0.5347	53.47%
Skin corrosion	-	0.7811	78.11%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7768	77.68%
Micronuclear	-	0.9026	90.26%
Hepatotoxicity	-	0.5241	52.41%
skin sensitisation	+	0.6708	67.08%
Respiratory toxicity	-	0.9667	96.67%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.4791	47.91%
Acute Oral Toxicity (c)	IV	0.6469	64.69%
Estrogen receptor binding	-	0.8901	89.01%
Androgen receptor binding	-	0.8785	87.85%
Thyroid receptor binding	-	0.8938	89.38%
Glucocorticoid receptor binding	-	0.9133	91.33%
Aromatase binding	-	0.8160	81.60%
PPAR gamma	-	0.9155	91.55%
Honey bee toxicity	-	0.9448	94.48%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	-	0.9300	93.00%
Fish aquatic toxicity	-	0.5832	58.32%

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	94.68%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.06%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.00%	96.47%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.58%	85.14%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.99%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.57%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.25%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	80.92%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.57%	99.17%

Plants that contains it

• Lycium barbarum
• Lycium chinense

Cross-Links

• PubChem: 92831
• NPASS: NPC103612