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
- 6087
- Core Entity Id
- 9949
- Source Entity Count
- 1
- Preferred Name
- 4-hydroxy ethyl benzoate
- Name En
- Pubchem Id
- 22257526
- Smiles Canonical
- C1=CC(=CC=C1CCO)C(=O)[O-]
- Molecular Formula
- C9H9O3-
- Molecular Weight
- 165.1680
- Inchikey
- FUWHCTSQIAULAK-UHFFFAOYSA-M
- Inchi
- InChI=1S/C9H10O3/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,10H,5-6H2,(H,11,12)/p-1
- Isomeric Smiles
- C1=CC(=CC=C1CCO)C(=O)[O-]
- Cas Id
- Ob Score
- Mol Logp
- -0.4151
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-hydroxy ethyl benzoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-hydroxy ethyl benzoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-hydroxy ethyl benzoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-hydroxyethylbenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxyethylbenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
FUWHCTSQIAULAK-UHFFFAOYSA-M
Role
alias
Source
HERB_v2
Preferred
No
Name
FUWHCTSQIAULAK-UHFFFAOYSA-M
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-hydroxyethylbenzoateFUWHCTSQIAULAK-UHFFFAOYSA-M
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010538
Npass
NPC239687
Tcmid
38328
Pub Chem
22257526
Tcmbank
TCMBANKIN013694
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C9H10O3/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,10H,5-6H2,(H,11,12)/p-1
Mol Wt
165.168
Smiles
C1=CC(=CC=C1CCO)C(=O)[O-]
Mol Log P
-0.4151000000000002
In Ch Ikey
FUWHCTSQIAULAK-UHFFFAOYSA-M
Num Hdonors
1
Drug Likeness
0.662
Num Hacceptors
3
Isomeric Smiles
C1=CC(=CC=C1CCO)C(=O)[O-]
Canonical Smiles
C1=CC(=CC=C1CCO)C(=O)[O-]
Herb Alias Names
4-hydroxyethylbenzoateFUWHCTSQIAULAK-UHFFFAOYSA-M
Molecular Weight
165.17 g/mol
Molecular Formula
C9H9O3-
Molecular Formula
C9H9O3-
Num Rotatable Bonds
3