Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37961
- Core Entity Id
- 60666
- Source Entity Count
- 1
- Preferred Name
- 1,2-benzenedicarboxylic acid,mono(1,2-ethylhexyl)ester
- Name En
- Pubchem Id
- 91735738
- Smiles Canonical
- CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O[Si](C)(C)C
- Molecular Formula
- C19H30O4Si
- Molecular Weight
- 350.5310
- Inchikey
- AVSOQCFDBGCSRU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H30O4Si/c1-6-8-11-15(7-2)14-22-18(20)16-12-9-10-13-17(16)19(21)23-24(3,4)5/h9-10,12-13,15H,6-8,11,14H2,1-5H3
- Isomeric Smiles
- CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O[Si](C)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.0515
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.4620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,2- benzenedicarboxylic acid,mono(1,2- ethylhexyl)ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-benzenedicarboxylic acid,mono(1,2-ethylhexyl)ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,2-benzenedicarboxylic acid,mono(1,2-ethylhexyl)ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,2-Benzenedicarboxylic acid, 2-ethylhexyl trimethylsilyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Benzenedicarboxylic acid, 2-ethylhexyl trimethylsilyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Ethylhexyl trimethylsilyl phthalate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Ethylhexyl trimethylsilyl phthalate
Role
alias
Source
HERB_v2
Preferred
No
Name
AVSOQCFDBGCSRU-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
AVSOQCFDBGCSRU-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
Mono-2-ethylhexyl phthalate, TMS derivative
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mono-2-ethylhexyl phthalate, TMS derivative
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2- benzenedicarboxylic acid,mono(1,2- ethylhexyl)ester1,2-Benzenedicarboxylic acid, 2-ethylhexyl trimethylsilyl ester2-Ethylhexyl trimethylsilyl phthalateAVSOQCFDBGCSRU-UHFFFAOYSA-NMono-2-ethylhexyl phthalate, TMS derivative
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000732
Npass
NPC242199
Tcmid
41576
Pub Chem
91735738
Tcmbank
TCMBANKIN008348
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H30O4Si/c1-6-8-11-15(7-2)14-22-18(20)16-12-9-10-13-17(16)19(21)23-24(3,4)5/h9-10,12-13,15H,6-8,11,14H2,1-5H3
Mol Wt
350.5310000000001
Smiles
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O[Si](C)(C)C
Mol Log P
5.051500000000005
In Ch Ikey
AVSOQCFDBGCSRU-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.462
Num Hacceptors
4
Isomeric Smiles
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O[Si](C)(C)C
Canonical Smiles
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O[Si](C)(C)C
Herb Alias Names
AVSOQCFDBGCSRU-UHFFFAOYSA-N2-Ethylhexyl trimethylsilyl phthalateMono-2-ethylhexyl phthalate, TMS derivative1,2-Benzenedicarboxylic acid, 2-ethylhexyl trimethylsilyl ester
Molecular Formula
C19H30O4Si
Molecular Formula
C19H30O4Si
Num Rotatable Bonds
9