Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 7Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5586
- Core Entity Id
- 9400
- Source Entity Count
- 1
- Preferred Name
- 4-(4-ethylphenyl)benzoic acid
- Name En
- Pubchem Id
- 521801
- Smiles Canonical
- CCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O
- Molecular Formula
- C15H14O2
- Molecular Weight
- 226.2750
- Inchikey
- SCEBDBNGUCNRCE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H14O2/c1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17/h3-10H,2H2,1H3,(H,16,17)
- Isomeric Smiles
- CCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O
- Cas Id
- Ob Score
- 42.0590
- Mol Logp
- 3.6142
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-(4-Ethylphenyl)Benzoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-(4-Ethylphenyl)Benzoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-(4-ethylphenyl)benzoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-(4-ethylphenyl)benzoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-(4-ethylphenyl)benzoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-(4-ethylphenyl)benzoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4'-Ethyl-4-biphenylcarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4'-Ethyl-4-biphenylcarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4'-Ethyl-4-biphenylcarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-Ethyl-[1,1'-biphenyl]-4-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4'-Ethylbiphenyl-4-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Ethyl-[1,1-biphenyl]-4-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Ethylbiphenyl-4'-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-Ethylbiphenyl-4'-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5731-13-5
Role
alias
Source
HERB_v2
Preferred
No
Name
5731-13-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL443832
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL443832
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00010210
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00010210
Role
alias
Source
itcmdb_public
Preferred
No
Name
SBB000662
Role
alias
Source
TCMBank
Preferred
No
Name
[1,1'-Biphenyl]-4-carboxylic acid, 4'-ethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
[1,1'-Biphenyl]-4-carboxylic acid, 4'-ethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4'-Ethyl-4-biphenylcarboxylic acid4'-Ethyl-[1,1'-biphenyl]-4-carboxylic acid4'-Ethylbiphenyl-4-carboxylic acid4-Ethyl-[1,1-biphenyl]-4-carboxylic acid4-Ethylbiphenyl-4'-carboxylic acid5731-13-5CHEMBL443832MFCD00010210SBB000662[1,1'-Biphenyl]-4-carboxylic acid, 4'-ethyl-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009957
Tcmsp
MOL005490
Sym Map
SMIT07240
Pub Chem
521801
Tcmbank
TCMBANKIN022671
Etcm Ingredient
4-(4-ethylphenyl)benzoic acid
Itcmdb Generated
ITX-INGREDIENT-2DD4C22BA071
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H14O2/c1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17/h3-10H,2H2,1H3,(H,16,17)
Mol Wt
226.275
Smiles
CCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O
Mol Log P
3.614200000000002
Version
v1,v2
In Ch Ikey
SCEBDBNGUCNRCE-UHFFFAOYSA-N
Ob Score
42.05942.05910242.0591024
Suppress
0
Num Hdonors
1
Drug Likeness
0.868
Num Hacceptors
1
Isomeric Smiles
CCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O
Molecule Weight
226.29
Canonical Smiles
CCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O
Herb Alias Names
5731-13-54'-Ethyl-[1,1'-biphenyl]-4-carboxylic acid4'-Ethyl-4-biphenylcarboxylic acid4'-Ethylbiphenyl-4-carboxylic acid4-Ethylbiphenyl-4'-carboxylic acidMFCD00010210[1,1'-Biphenyl]-4-carboxylic acid, 4'-ethyl-CHEMBL4438324-Ethyl-[1,1-biphenyl]-4-carboxylic acid
Molecular Weight
226.100
Molecular Weight
226.27 g/mol
Molecular Formula
C15H14O2
Molecular Formula
C15H14O2
Molecular Formula
C15H14O2
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.018
Quantitative Estimate Of Drug Likeness（Qed）
0.868