ITCMDBv1
IngredientID 12752

Bis[(2r)-2-ethylhexyl] benzene-1,2-dicarboxylate

C24H38O4

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Herb: 3Ingredient: 1Target: 7Links: 10
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12752
Core Entity Id
17345
Source Entity Count
1
Preferred Name
Bis[(2r)-2-ethylhexyl] benzene-1,2-dicarboxylate
Name En
Pubchem Id
7057919
Smiles Canonical
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
Molecular Formula
C24H38O4
Molecular Weight
390.5640
Inchikey
BJQHLKABXJIVAM-BGYRXZFFSA-N
Inchi
InChI=1S/C24H38O4/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/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3/t19-,20+
Isomeric Smiles
CCCC[C@@H](CC)COC(=O)C1=CC=CC=C1C(=O)OC[C@@H](CC)CCCC
Cas Id
Ob Score
43.5930
Mol Logp
6.4330
Num H Donors
0
Num H Acceptors
4
Num Rotatable Bonds
14
Drug Likeness
0.3430
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Bis[(2r)-2-ethylhexyl] benzene-1,2-dicarboxylate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bis[(2r)-2-ethylhexyl] benzene-1,2-dicarboxylate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
bis[(2R)-2-ethylhexyl] benzene-1,2-dicarboxylate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-O-[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2-dicarboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
1-O-[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2-dicarboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-O-[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2-dicarboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-O-[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2-dicarboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50371947
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50371947
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL402794
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL402794
Role
alias
Source
HERB_v2
Preferred
No
Name
Di-(2-ethylhexyl) phthalate
Role
alias
Source
HERB_v2
Preferred
No
Name
Di-(2-ethylhexyl) phthalate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diethylhexylphthalate
Role
alias
Source
HERB_v2
Preferred
No
Name
Diethylhexylphthalate
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC03860432
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC03860435
Role
alias
Source
TCMBank
Preferred
No
Name
benzene-1,2-dicarboxylic acid bis[(2R)-2-ethylhexyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
DesertIiving Cistanche
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1-O-[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2-dicarboxylate1-O-[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2-dicarboxylateBDBM50371947CHEMBL402794Di-(2-ethylhexyl) phthalateDiethylhexylphthalateZINC03860432ZINC03860435benzene-1,2-dicarboxylic acid bis[(2R)-2-ethylhexyl] esterDesertIiving Cistanche

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN018556
Npass
NPC1082
Tcmid
30667
Tcmsp
MOL008854
Sym Map
SMIT19107
Pub Chem
7057919
Tcmbank
TCMBANKIN021755TCMBANKIN055250
Itcmdb Generated
ITX-INGREDIENT-4EC4A475AF14

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C24H38O4/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/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3/t19-,20+
Mol Wt
390.5640000000003
Smiles
c1(C(OC([H])([H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])=O)c(C(OC([H])([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H] )[H])=O)c([H])c([H])c([H])c1[H]
Mol Log P
6.433000000000007
In Ch Ikey
BJQHLKABXJIVAM-BGYRXZFFSA-N
Ob Score
43.59343.593325
Tcm Name
肉苁蓉
Tcm Name2
ROU CONG RONG
Mol2 Path
/TCM_database/2003_3d_all/930.mol2
Reference
2, 616
Num Hdonors
0
Tcm Name En
DesertIiving Cistanche
Drug Likeness
0.343
Num Hacceptors
4
Isomeric Smiles
CCCC[C@@H](CC)COC(=O)C1=CC=CC=C1C(=O)OC[C@@H](CC)CCCC
Canonical Smiles
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
Herb Alias Names
DiethylhexylphthalateDi-(2-ethylhexyl) phthalateCHEMBL402794BDBM503719471-O-[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2-dicarboxylate1-O-[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2-dicarboxylate
Molecular Weight
390.62
Molecular Formula
C24H38O4
Molecular Formula
C24H38O4
Num Rotatable Bonds
14