Diethyl Sebacate

Details

• Internal ID: 0f33eb42-dcda-432f-a548-7a2f3338bbaf
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: diethyl decanedioate
• SMILES (Canonical): CCOC(=O)CCCCCCCCC(=O)OCC
• SMILES (Isomeric): CCOC(=O)CCCCCCCCC(=O)OCC
• InChI: InChI=1S/C14H26O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-12H2,1-2H3
• InChI Key: ONKUXPIBXRRIDU-UHFFFAOYSA-N
• Popularity: 40 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₆O₄
• Molecular Weight: 258.35 g/mol
• Exact Mass: 258.18310931 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.23
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

• DIETHYL SEBACATE
• 110-40-7
• Decanedioic acid, diethyl ester
• Ethyl sebacate
• Bisoflex DES
• Sebacic acid, diethyl ester
• Sebacic acid diethyl ester
• FEMA No. 2376
• 1,10-diethyl decanedioate
• I41B9FJK6V
• DTXSID0021915
• NSC-8911
• DTXCID201915
• RefChem:133443
• 203-764-5
• Diethyl 1,10-decanedioate
• Ethyl sebacate (VAN)
• Diethyl 1,8-octanedicarboxylate
• NSC 8911
• MFCD00009219
• Decanedioic acid, 1,10-diethyl ester
• DECANEDIOIC ACID,DIETHYL ESTER
• diethyl decane-1,10-dioate
• Decanedioic Acid Diethyl Ester
• EINECS 203-764-5
• UNII-I41B9FJK6V
• BRN 1790779
• AI3-01970
• Diethyl sebecate
• Sebacinsaurediathylester
• Diethyl sebacate (NF)
• Diethyl sebacate, 98%
• SCHEMBL33870
• WLN: 2OV8VO2
• 4-02-00-02080 (Beilstein Handbook Reference)
• DIETHYL SEBACATE [II]
• DIETHYL SEBACATE [FCC]
• orb1987279
• DIETHYL SEBACATE [FHFI]
• CHEMBL1884461
• ETHYL SEBACATE [WHO-DD]
• FEMA 2376
• NSC8911
• CHEBI:172099
• DIETHYL SEBACATE [USP-RS]
• Tox21_301167
• Diethyl sebacate, analytical standard
• SBB060047
• STL280489
• AKOS015915696
• Decanedioic acid 1,10-diethyl ester, NSC 8911, Sebacic acid diethyl ester
• CS-W010159
• Diethyl sebacate, >=98%, FCC, FG
• HY-W009443
• SEBACIC ACID DIETHYL ESTER [MI]
• NCGC00164103-01
• NCGC00164103-02
• NCGC00255065-01
• CAS-110-40-7
• DECANEDIOIC ACID 1,10-DIETHYL ESTER
• NS00012225
• S0024
• ST50825984
• EN300-83817
• D10682
• E82985
• F240747
• Q27280379
• Diethyl sebacate, United States Pharmacopeia (USP) Reference Standard
• InChI=1/C14H26O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-12H2,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9636	96.36%
Caco-2	+	0.8415	84.15%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8553	85.53%
OATP2B1 inhibitior	-	0.8433	84.33%
OATP1B1 inhibitior	+	0.9618	96.18%
OATP1B3 inhibitior	+	0.9603	96.03%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6055	60.55%
P-glycoprotein inhibitior	-	0.8200	82.00%
P-glycoprotein substrate	-	0.9898	98.98%
CYP3A4 substrate	-	0.6303	63.03%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.9432	94.32%
CYP2C9 inhibition	-	0.9126	91.26%
CYP2C19 inhibition	-	0.9460	94.60%
CYP2D6 inhibition	-	0.8763	87.63%
CYP1A2 inhibition	-	0.9007	90.07%
CYP2C8 inhibition	-	0.9661	96.61%
CYP inhibitory promiscuity	-	0.8532	85.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6566	65.66%
Carcinogenicity (trinary)	Non-required	0.7011	70.11%
Eye corrosion	+	0.8915	89.15%
Eye irritation	+	0.8406	84.06%
Skin irritation	-	0.8722	87.22%
Skin corrosion	-	0.9916	99.16%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6219	62.19%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5763	57.63%
skin sensitisation	-	0.8862	88.62%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	IV	0.7266	72.66%
Estrogen receptor binding	-	0.8402	84.02%
Androgen receptor binding	-	0.9639	96.39%
Thyroid receptor binding	-	0.7284	72.84%
Glucocorticoid receptor binding	-	0.7472	74.72%
Aromatase binding	-	0.7467	74.67%
PPAR gamma	-	0.8241	82.41%
Honey bee toxicity	-	0.9701	97.01%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5770	57.70%
Fish aquatic toxicity	+	0.9060	90.60%

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	95.28%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.38%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.05%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.39%	96.95%
CHEMBL4040	P28482	MAP kinase ERK2	83.72%	83.82%
CHEMBL230	P35354	Cyclooxygenase-2	82.92%	89.63%
CHEMBL5255	O00206	Toll-like receptor 4	81.92%	92.50%

Plants that contains it

• Cistanche deserticola

Cross-Links

• PubChem: 8049
• NPASS: NPC53541