Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29756
- Core Entity Id
- 36257
- Source Entity Count
- 1
- Preferred Name
- Phthalic acid,butyl 2-phenylethyl ester
- Name En
- Pubchem Id
- 6421965
- Smiles Canonical
- CCCCOC(=O)C1=CC=CC=C1C(=O)OCCC2=CC=CC=C2
- Molecular Formula
- C20H22O4
- Molecular Weight
- 326.3920
- Inchikey
- SKLDSBDDFLLJHC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H22O4/c1-2-3-14-23-19(21)17-11-7-8-12-18(17)20(22)24-15-13-16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3
- Isomeric Smiles
- CCCCOC(=O)C1=CC=CC=C1C(=O)OCCC2=CC=CC=C2
- Cas Id
- Ob Score
- Mol Logp
- 4.0430
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.5420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phthalic Acid,Butyl 2-Phenylethyl Ester
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Phthalic Acid,Butyl 2-Phenylethyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phthalic acid,butyl 2-phenylethyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phthalic acid,butyl 2-phenylethyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
phthalic acid,butyl 2-phenylethyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Phthalic acid, butyl 2-phenylethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phthalic acid, butyl 2-phenylethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
SKLDSBDDFLLJHC-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
SKLDSBDDFLLJHC-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Phthalic acid, butyl 2-phenylethyl esterSKLDSBDDFLLJHC-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039652
Npass
NPC205229
Tcmid
41049
Sym Map
SMIT26112
Pub Chem
6421965
Tcmbank
TCMBANKIN022759
Itcmdb Generated
ITX-INGREDIENT-D31C3E3688EA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H22O4/c1-2-3-14-23-19(21)17-11-7-8-12-18(17)20(22)24-15-13-16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3
Mol Wt
326.392
Smiles
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCC2=CC=CC=C2
Mol Log P
4.043000000000004
Version
v2
In Ch Ikey
SKLDSBDDFLLJHC-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.542
Num Hacceptors
4
Isomeric Smiles
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCC2=CC=CC=C2
Canonical Smiles
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCC2=CC=CC=C2
Herb Alias Names
Phthalic acid, butyl 2-phenylethyl esterSKLDSBDDFLLJHC-UHFFFAOYSA-N
Molecular Weight
326.4 g/mol
Molecular Formula
C20H22O4
Molecular Formula
C20H22O4
Num Rotatable Bonds
8