NPs Basic Information

Name
Bis(2-ethylhexyl) adipate
Molecular Formula C22H42O4
IUPAC Name*
bis(2-ethylhexyl) hexanedioate
SMILES
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
InChI
InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3
InChIKey
SAOKZLXYCUGLFA-UHFFFAOYSA-N
Synonyms
BIS(2-ETHYLHEXYL) ADIPATE; 103-23-1; Di(2-ethylhexyl) adipate; Diethylhexyl adipate; DEHA; Di(2-ethylhexyl)adipate; Bis(2-ethylhexyl)hexanedioate; Bis(2-ethylhexyl) hexanedioate; Di-2-ethylhexyl adipate; Plastomoll DOA; BEHA; Vestinol OA; Bisoflex DOA; Crodamol DOA; Effomoll DOA; Kodaflex DOA; Monoplex DOA; Truflex DOA; Adipol 2EH; Staflex doa; Uniflex doa; Reomol doa; Wickenol 158; Lankroflex DOA; Sansocizer DOA; Plasthall DOA; Ergoplast ADDO; Flexol A 26; Mollan S; Hexanedioic acid, bis(2-ethylhexyl) ester; Sicol 250; BIS(2-ETHYLHEXYL)ADIPATE; Rucoflex plasticizer doa; Jayflex DOA 2; Kemester 5652; Effomoll DA; WITAMOL 320; Adipic acid, bis(2-ethylhexyl) ester; Arlamol DOA; Hatcol 2908; Flexol plasticizer 10-A; Flexol plasticizer A-26; Morflex 310; Vistone A 10; Di-(2-ethylhexyl) adipate; Octyl adipate (VAN); Adipic acid di(2-ethylhexyl) ester; Dioctyl adipate (VAN); DOA; NCI-C54386; Hexanedioic acid bis(2-ethylhexyl) ester; Palatinol DOA; Monsanto DOA; PX-238; Bis-(2-ethylhexyl)ester kyseliny adipove; Good-rite GP-223; Adipic acid di[2-ethylhexyl]ester; Hexanedioic acid, 1,6-bis(2-ethylhexyl) ester; K 3220; MBY1SL921L; MLS002152897; ADIPIC ACID BIS(2-ETHYLHEXYL) ESTER; CHEBI:34675; Bis-(2-ethylhexyl)ester kyseliny adipove [Czech]; 1,6-bis(2-ethylhexyl) hexanedioate; NSC-56775; SMR001224508; DSSTox_CID_606; DSSTox_RID_75687; DSSTox_GSID_20606; Adipic acid di(2-ethylhexyl)ester; Effemoll doa; 2072051-04-6; CAS-103-23-1; CCRIS 236; HSDB 343; keme ster 5652; USS 700; Bis-(2-ethylhexyl)ester kyseliny adipove (czech); EINECS 203-090-1; NSC 56775; UNII-MBY1SL921L; BRN 1803774; AI3-28579; DOA Plasticizer; Bis(2-ethylhexyl) hexanedio ate; Jayflex DOA; Merrol DOA; Witcizer 412; Flexol A26; Adipic acid bis (2-ethylhexyl) ester; i-2-ethylhexyl adipate; EC 203-090-1; cid_7641; NCIOpen2_007625; SCHEMBL27423; Hexadioic acid, dioctyl ester; Hexanedioc acid, dioctyl ester; Adipic acid bis(2-ethylhexyl); CHEMBL1414950; DTXSID0020606; BDBM74247; Bis(2-ethylhexyl) adipate, 99%; DIETHYLHEXYL ADIPATE [INCI]; AMY40786; NSC56775; Tox21_202231; Tox21_300564; Adipic acid, bis-2-ethylhexyl ester; Adipic acid, di(2-ethylhexyl) ester; MFCD00009496; Bis(2-ethylhexyl) adipate, >=99%; AKOS015903805; ANGC-103-23-1; CS-W009768; DS-7125; DI(2-ETHYLHEXYL) ADIPATE [IARC]; NCGC00091185-01; NCGC00091185-02; NCGC00091185-03; NCGC00091185-04; NCGC00254473-01; NCGC00259780-01; AC-15178; DI-(2-ETHYLHEXYL)ADIPATE [MART.]; A0163; BIS(2-ETHYLHEXYL)HEXANEDIOATE [HSDB]; FT-0621915; WLN: 4Y2 & 1OV4VO1Y4 & 2; Bis(2-ethylhexyl) adipate, >=97.0% (GC); Bis(2-ethylhexyl) adipate, analytical standard; A855142; Q412835; J-000910; J-519866; Bis(2-ethylhexyl) adipate, Selectophore(TM), >=99.0%; Adipic acid, bis-2-ethylhexyl ester 100 microg/mL in Acetone
CAS 103-23-1
PubChem CID 7641
ChEMBL ID CHEMBL1414950
*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

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 370.6 ALogp: 6.8
HBD: 0 HBA: 4
Rotatable Bonds: 19 Lipinski's rule of five: Rejected
Polar Surface Area: 52.6 Aromatic Rings: 0
Heavy Atoms: 26 QED Weighted: 0.229

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.65 MDCK Permeability: 0.00002160
Pgp-inhibitor: 0.939 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.942
30% Bioavailability (F30%): 0.97

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.082 Plasma Protein Binding (PPB): 97.09%
Volume Distribution (VD): 0.726 Fu: 1.52%

ADMET: Metabolism

CYP1A2-inhibitor: 0.493 CYP1A2-substrate: 0.196
CYP2C19-inhibitor: 0.486 CYP2C19-substrate: 0.101
CYP2C9-inhibitor: 0.433 CYP2C9-substrate: 0.168
CYP2D6-inhibitor: 0.905 CYP2D6-substrate: 0.081
CYP3A4-inhibitor: 0.862 CYP3A4-substrate: 0.156

ADMET: Excretion

Clearance (CL): 8.332 Half-life (T1/2): 0.6

ADMET: Toxicity

hERG Blockers: 0.26 Human Hepatotoxicity (H-HT): 0.102
Drug-inuced Liver Injury (DILI): 0.035 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.007 Maximum Recommended Daily Dose: 0.415
Skin Sensitization: 0.96 Carcinogencity: 0.11
Eye Corrosion: 0.975 Eye Irritation: 0.655
Respiratory Toxicity: 0.473
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000595 0.857 D0X4FM 0.633
ENC000543 0.571 D00MLW 0.515
ENC000290 0.563 D0AY9Q 0.310
ENC003079 0.524 D0ZI4H 0.302
ENC003073 0.523 D0Z1QC 0.301
ENC000601 0.460 D0H2YX 0.292
ENC003063 0.457 D03LGY 0.289
ENC003057 0.407 D0T9TJ 0.269
ENC000933 0.404 D0Q7ZQ 0.265
ENC000157 0.404 D0G2KD 0.264
*Note: the compound similarity was calculated by RDKIT.