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Name |
Bis(2-ethylhexyl) adipate
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Molecular Formula | C22H42O4 | |
IUPAC Name* |
bis(2-ethylhexyl) hexanedioate
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SMILES |
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
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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
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InChIKey |
SAOKZLXYCUGLFA-UHFFFAOYSA-N
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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
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CAS | 103-23-1 | |
PubChem CID | 7641 | |
ChEMBL ID | CHEMBL1414950 |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
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 |
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 |
Blood-Brain-Barrier Penetration (BBB): | 0.082 | Plasma Protein Binding (PPB): | 97.09% |
Volume Distribution (VD): | 0.726 | Fu: | 1.52% |
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 |
Clearance (CL): | 8.332 | Half-life (T1/2): | 0.6 |
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 |
Similar NPs | Similar Drugs | ||||||
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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 |