Natural Product: ENC000595

NPs Basic Information

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Name
Bis(2-ethylhexyl) sebacate
Molecular Formula C26H50O4
IUPAC Name*
bis(2-ethylhexyl) decanedioate
SMILES
CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC
InChI
InChI=1S/C26H50O4/c1-5-9-17-23(7-3)21-29-25(27)19-15-13-11-12-14-16-20-26(28)30-22-24(8-4)18-10-6-2/h23-24H,5-22H2,1-4H3
InChIKey
VJHINFRRDQUWOJ-UHFFFAOYSA-N
Synonyms
BIS(2-ETHYLHEXYL) SEBACATE; 122-62-3; Bis(2-ethylhexyl) decanedioate; Bis(2-ethylhexyl)sebacate; Bisoflex; Di(2-ethylhexyl) sebacate; Plexol; Decanedioic acid, bis(2-ethylhexyl) ester; Bisoflex DOS; Edenol 888; Monoplex DOS; Octoil S; Reolube DOS; Staflex DOS; diethylhexyl sebacate; Sebacic acid, bis(2-ethylhexyl) ester; Uniflex dos; 2-Ethylhexyl sebacate; Plexol 201J; Sansocizer DOS; Ergoplast SDO; Reomol DDS; Edenor DEHS; Di-2-ethylhexyl sebacate; Di(2-ethylhexyl)sebacate; PX 438; Sebacic acid bis(2-ethylhexyl) ester; 1-Hexanol, 2-ethyl-, sebacate; NSC 68878; Bis(ethylhexyl) sebacate; DOS; Bis-(2-ethylhexyl)ester kyseliny sebakove; U9LS47Q72Q; Decanedioic acid, 1,10-bis(2-ethylhexyl) ester; NSC-68878; Dioctyl sebacate (VAN); USAF KE-2; Di-2-ethylhexyl isosebacate; CCRIS 6191; HSDB 2898; EINECS 204-558-8; Sebacic acid, di-2-ethylhexyl diester; Isosebacic acid, di-2-ethylhexyl ester; BRN 1806504; UNII-U9LS47Q72Q; Bis(2-ethylhexyl)decanedioate; AI3-09124; Ergoplast SNO; Plasthall DOS; Bis-(2-ethylhexyl)ester kyseliny sebakove [Czech]; Sebacic acid di(2-ethylhexyl) ester; MFCD00009497; Sebacic acid, bis(2-ethylhexyl)ester; BEHS; 1-Hexanol, sebacate; Plexol 201; HALLSTAR DOS; DUB DOS; bis(2_ethylhexyl)sebacate; DSSTox_CID_5055; EC 204-558-8; DSSTox_RID_77644; DSSTox_GSID_25055; SCHEMBL37169; 4-02-00-02083 (Beilstein Handbook Reference); HATCOL 5110; AEC DIETHYLHEXYL SEBACATE; Sebacic acid bis(2-ethylhexyl); CHEMBL3187356; DTXSID7025055; NSC68878; DIETHYLHEXYL SEBACATE [INCI]; Tox21_303439; (+/-)-DIETHYLHEXYL SEBACATE; AKOS015903925; AT25397; Bis(2-ethylhexyl) ester, sebacic acid; DIETHYLHEXYL SEBACATE, (+/-)-; BIS(2-ETHYLHEXYL) SEBACATE [MI]; decanedioic acid bis(2-ethylhexyl) ester; decanedioic acid bis(2_ethylhexyl) ester; NCGC00257416-01; 29590-28-1; CAS-122-62-3; LS-15168; BIS(2-ETHYLHEXYL) SEBACATE [HSDB]; Decanedioic acid, di-(2-ethylhexyl) ester; Bis(2-ethylhexyl) ester, decanedionic acid; DB-041675; CS-0152375; FT-0631704; S0025; WLN: 4Y2 & 1OV8VO1Y4 & 2; SEBACIC ACID BIS (2_ETHYLHEXYL) ESTER; Bis(2-ethylhexyl) sebacate, >=97.0% (GC); Bis(2-ethylhexyl) sebacate, technical grade, 90%; J-004836; Q4387284; Bis(2-ethylhexyl) sebacate, Selectophore(TM), >=97.0%
CAS 122-62-3
PubChem CID 31218
ChEMBL ID CHEMBL3187356
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acid esters
          • Direct Parent: Fatty acid esters

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 426.7 ALogp: 9.0
HBD: 0 HBA: 4
Rotatable Bonds: 23 Lipinski's rule of five: Rejected
Polar Surface Area: 52.6 Aromatic Rings: 0
Heavy Atoms: 30 QED Weighted: 0.137

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.744 MDCK Permeability: 0.00001660
Pgp-inhibitor: 0.348 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.977
30% Bioavailability (F30%): 0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.032 Plasma Protein Binding (PPB): 96.53%
Volume Distribution (VD): 1.07 Fu: 1.23%

ADMET: Metabolism

CYP1A2-inhibitor: 0.168 CYP1A2-substrate: 0.182
CYP2C19-inhibitor: 0.362 CYP2C19-substrate: 0.067
CYP2C9-inhibitor: 0.162 CYP2C9-substrate: 0.287
CYP2D6-inhibitor: 0.815 CYP2D6-substrate: 0.054
CYP3A4-inhibitor: 0.739 CYP3A4-substrate: 0.109

ADMET: Excretion

Clearance (CL): 6.528 Half-life (T1/2): 0.35

ADMET: Toxicity

hERG Blockers: 0.31 Human Hepatotoxicity (H-HT): 0.082
Drug-inuced Liver Injury (DILI): 0.039 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.006 Maximum Recommended Daily Dose: 0.362
Skin Sensitization: 0.966 Carcinogencity: 0.07
Eye Corrosion: 0.97 Eye Irritation: 0.708
Respiratory Toxicity: 0.49
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.