Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16878
- Core Entity Id
- 21930
- Source Entity Count
- 1
- Preferred Name
- Di(2-ethylhexyl)adipate
- Name En
- Pubchem Id
- 7641
- Smiles Canonical
- CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
- Molecular Formula
- C22H42O4
- Molecular Weight
- 370.5740
- Inchikey
- SAOKZLXYCUGLFA-UHFFFAOYSA-N
- 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
- Isomeric Smiles
- CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
- Cas Id
- 103-23-1
- Ob Score
- 29.1530
- Mol Logp
- 6.0660
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 17
- Drug Likeness
- 0.2300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bis(2-Ethylhexyl) Adipate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Bis(2-Ethylhexyl) Adipate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bis(2-ethylhexyl) adipate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bis(2-ethylhexyl) adipate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bis(2-ethylhexyl) adipate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Di(2-ethylhexyl)adipate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Di(2-ethylhexyl)adipate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
di(2-ethylhexyl)adipate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
103-23-1
Role
alias
Source
HERB_v2
Preferred
No
Name
103-23-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
BIS(2-ETHYLHEXYL) ADIPATE
Role
alias
Source
HERB_v2
Preferred
No
Name
BIS(2-ETHYLHEXYL) ADIPATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bis(2-ethylhexyl)hexanedioate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bis(2-ethylhexyl)hexanedioate
Role
alias
Source
HERB_v2
Preferred
No
Name
DEHA
Role
alias
Source
itcmdb_public
Preferred
No
Name
DEHA
Role
alias
Source
HERB_v2
Preferred
No
Name
Di(2-ethylhexyl) adipate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Di(2-ethylhexyl) adipate
Role
alias
Source
HERB_v2
Preferred
No
Name
Diethylhexyl adipate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diethylhexyl adipate
Role
alias
Source
HERB_v2
Preferred
No
Name
Octyl adipate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octyl adipate
Role
alias
Source
HERB_v2
Preferred
No
Name
Plastomoll DOA
Role
alias
Source
HERB_v2
Preferred
No
Name
Plastomoll DOA
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vestinol OA
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vestinol OA
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Bis(2-Ethylhexyl) Adipate103-23-1Bis(2-ethylhexyl)hexanedioateDEHADi(2-ethylhexyl) adipateDiethylhexyl adipateOctyl adipatePlastomoll DOAVestinol OA
Cross References
Trusted external identifiers retained for this final record.
Cas
103-23-1
Herb
HBIN018550HBIN023541
Npass
NPC308301
Tcmid
32286
Tcmsp
MOL002030
Sym Map
SMIT04347
Pub Chem
7641
Tcmbank
TCMBANKIN060812
Etcm Ingredient
Bis(2-ethylhexyl) adipate
Itcmdb Generated
ITX-INGREDIENT-803E27F42B8A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
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
Mol Wt
370.5740000000002
Cas Id
103-23-1
Smiles
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
Mol Log P
6.066000000000007
Version
v1,v2
In Ch Ikey
SAOKZLXYCUGLFA-UHFFFAOYSA-N
Ob Score
29.15329.1534529429.153453
Suppress
0
Num Hdonors
0
Drug Likeness
0.23
Num Hacceptors
4
Isomeric Smiles
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
Molecule Weight
370.64
Canonical Smiles
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
Herb Alias Names
103-23-1Di(2-ethylhexyl) adipateDiethylhexyl adipateDEHABis(2-ethylhexyl)hexanedioateDi(2-ethylhexyl)adipateOctyl adipatePlastomoll DOAVestinol OA
Molecular Weight
370.310
Molecular Weight
370.6 g/mol
Molecular Formula
C22H42O4
Molecular Formula
C22H42O4
Molecular Formula
C22H42O4
Num Rotatable Bonds
17
Fda Maximum Daily Dose (Fdamdd)
0.415
Quantitative Estimate Of Drug Likeness（Qed）
0.230