Relationship Network
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Herb: 1Ingredient: 1Target: 7Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39860
- Core Entity Id
- 77123
- Source Entity Count
- 1
- Preferred Name
- (1r,2r)-bis((s)-2-ethylhexyl) cyclohexane-1,2-dicarboxylate
- Name En
- Pubchem Id
- 124933094
- Smiles Canonical
- CCCCC(CC)COC(=O)C1CCCCC1C(=O)OCC(CC)CCCC
- Molecular Formula
- C24H44O4
- Molecular Weight
- 396.6120
- Inchikey
- DIMOQAGSNHTROK-FNAHDJPLSA-N
- Inchi
- InChI=1S/C24H44O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h19-22H,5-18H2,1-4H3/t19-,20-,21+,22+/m0/s1
- Isomeric Smiles
- CCCC[C@H](CC)COC(=O)[C@@H]1CCCC[C@H]1C(=O)OC[C@@H](CC)CCCC
- Cas Id
- Ob Score
- 29.3799
- Mol Logp
- 6.3120
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.3230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1R,2R)-Bis((S)-2-Ethylhexyl) Cyclohexane-1,2-Dicarboxylate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1R,2R)-Bis((S)-2-Ethylhexyl) Cyclohexane-1,2-Dicarboxylate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1R,2R)-bis((S)-2-ethylhexyl) cyclohexane-1,2-dicarboxylate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1R,2R)-bis((S)-2-ethylhexyl) cyclohexane-1,2-dicarboxylate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1r,2r)-bis((s)-2-ethylhexyl) cyclohexane-1,2-dicarboxylate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1r,2r)-bis((s)-2-ethylhexyl) cyclohexane-1,2-dicarboxylate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003063
Tcmsp
MOL011340
Sym Map
SMIT12259
Pub Chem
124933094
Tcmbank
TCMBANKIN017624
Etcm Ingredient
(1R,2R)-bis((S)-2-ethylhexyl) cyclohexane-1,2-dicarboxylate
Itcmdb Generated
ITX-INGREDIENT-65CC4437BCAD
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C24H44O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h19-22H,5-18H2,1-4H3/t19-,20-,21+,22+/m0/s1
Mol Wt
396.6120000000003
Mol Log P
6.312000000000007
Version
v1,v2
In Ch Ikey
DIMOQAGSNHTROK-FNAHDJPLSA-N
Ob Score
29.3798788129.37987929.38
Suppress
0
Num Hdonors
0
Drug Likeness
0.323
Num Hacceptors
4
Isomeric Smiles
CCCC[C@H](CC)COC(=O)[C@@H]1CCCC[C@H]1C(=O)OC[C@@H](CC)CCCC
Molecule Weight
396.68
Canonical Smiles
CCCCC(CC)COC(=O)C1CCCCC1C(=O)OCC(CC)CCCC
Molecular Weight
396.320
Molecular Weight
396.68
Molecular Formula
C24H44O4
Molecular Formula
C24H44O4
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.804
Quantitative Estimate Of Drug Likeness（Qed）
0.323