Diethyl Oxalate

Details

• Internal ID: 01c7ab12-e486-4096-86ae-99ece1cbd1ef
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: diethyl oxalate
• InChI: InChI=1S/C6H10O4/c1-3-9-5(7)6(8)10-4-2/h3-4H2,1-2H3
• InChI Key: WYACBZDAHNBPPB-UHFFFAOYSA-N
• Popularity: 968 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₀O₄
• Molecular Weight: 146.14 g/mol
• Exact Mass: 146.05790880 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.11
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 95-92-1
• Ethyl oxalate
• Oxalic ether
• Ethyl oxalate (VAN)
• NSC 8851
• Diethylester kyseliny stavelove
• HSDB 2131
• EINECS 202-464-1
• UNII-860M3ZWF6J
• Diethyl ester of oxalic acid
• UN2525
• Diethylester kyseliny stavelove [Czech]
• BRN 0606350
• 860M3ZWF6J
• DTXSID2044472
• ETHYL OXOLATE
• NSC-8851
• C2H5OCOCOOC2H5
• Ethanedioic acid, 1,2-diethyl ester
• DIETHYL OXALATE [MI]
• DIETHYL OXALATE [HSDB]
• DTXCID0024472
• EC 202-464-1
• 4-02-00-01848 (Beilstein Handbook Reference)
• ETHANEDIOC ACID, DIETHYL ESTER
• UN 2525
• RefChem:133432
• DIETHYL OXALATE [INCI]
• ETHANEDIOIC ACID,DIETHYL ESTER (DIETHYLOXALATE)
• 202-464-1
• InChI=1/C6H10O4/c1-3-9-5(7)6(8)10-4-2/h3-4H2,1-2H
• WYACBZDAHNBPPB-UHFFFAOYSA-N
• diethyloxalate
• Ethanedioic acid, diethyl ester
• Diethyl ethanedioate
• Oxalic acid, diethyl ester
• Oxalic Acid Diethyl Ester
• MFCD00009119
• diethyl ethane-1,2-dioate
• diethyl ethane-dioate
• oxalic acid diethylester
• 1,2-diethyl ethanedioate
• Diethyl oxalate, 99+%
• Diethyl oxalate, >=99%
• SCHEMBL7262
• WLN: 2OVVO2
• SCHEMBL7894725
• CHEMBL3183226
• NSC8851
• BB_SC-06837
• Diethyl oxalate, analytical standard
• Tox21_302109
• BBL011413
• SBB040948
• STL146519
• Ethyl oxalate [for Spectrophotometry]
• AKOS000120214
• Ethyl oxalate [UN2525] [Poison]
• FD03598
• CAS-95-92-1
• NCGC00255767-01
• AS-14315
• BP-13324
• Diethyl oxalate, purum, >=99.0% (GC)
• NS00009607
• O0078
• O0120
• ST50214573
• EN300-19207
• F87445
• F094696
• Q904612
• 5-pentyl-5-tetrahydropyran-2-yl-imidazolidine-2,4-dione
• ETHANEDIOIC ACID,DIETHYL ESTER (DIETHYLOXALATE)
• F1908-0115
• Z104473164
• Ethanedioic Acid 1,2-Diethyl Ester; Oxalic Acid Diethyl Ester; Diethyl Ethanedioate; Ethyl Oxalate; NSC 8851

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9569	95.69%
Caco-2	+	0.7426	74.26%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8027	80.27%
OATP2B1 inhibitior	-	0.8435	84.35%
OATP1B1 inhibitior	+	0.9683	96.83%
OATP1B3 inhibitior	+	0.9598	95.98%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9077	90.77%
P-glycoprotein inhibitior	-	0.9701	97.01%
P-glycoprotein substrate	-	0.9965	99.65%
CYP3A4 substrate	-	0.6785	67.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8601	86.01%
CYP3A4 inhibition	-	0.9663	96.63%
CYP2C9 inhibition	-	0.8608	86.08%
CYP2C19 inhibition	-	0.9179	91.79%
CYP2D6 inhibition	-	0.9481	94.81%
CYP1A2 inhibition	-	0.8877	88.77%
CYP2C8 inhibition	-	0.9906	99.06%
CYP inhibitory promiscuity	-	0.8862	88.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5266	52.66%
Carcinogenicity (trinary)	Non-required	0.6957	69.57%
Eye corrosion	+	0.9654	96.54%
Eye irritation	+	0.9629	96.29%
Skin irritation	+	0.6705	67.05%
Skin corrosion	-	0.6635	66.35%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7767	77.67%
Micronuclear	-	0.9226	92.26%
Hepatotoxicity	+	0.5483	54.83%
skin sensitisation	+	0.7892	78.92%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.6420	64.20%
Acute Oral Toxicity (c)	III	0.5428	54.28%
Estrogen receptor binding	-	0.9305	93.05%
Androgen receptor binding	-	0.9152	91.52%
Thyroid receptor binding	-	0.8755	87.55%
Glucocorticoid receptor binding	-	0.9742	97.42%
Aromatase binding	-	0.8244	82.44%
PPAR gamma	-	0.9383	93.83%
Honey bee toxicity	-	0.9536	95.36%
Biodegradation	+	0.9500	95.00%
Crustacea aquatic toxicity	-	0.8055	80.55%
Fish aquatic toxicity	+	0.7576	75.76%

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	92.18%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.40%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.77%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	80.67%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.09%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 7268
• NPASS: NPC232172