Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 68718
- Core Entity Id
- 131367
- Source Entity Count
- 1
- Preferred Name
- 4-tert-Butylbenzaldehyde
- Name En
- Pubchem Id
- 70324
- Smiles Canonical
- CC(C)(C)C1=CC=C(C=C1)C=O
- Molecular Formula
- C11H14O
- Molecular Weight
- 162.1000
- Inchikey
- OTXINXDGSUFPNU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H14O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-8H,1-3H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.1000
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 17.1000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-tert-Butylbenzaldehyde
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
4-tert-Butylbenzaldehyde
Itcmdb Generated
ITX-INGREDIENT-1B20C8AA0CED
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
162.100
Molecular Formula
C11H14O
Fda Maximum Daily Dose (Fdamdd)
0.087
Quantitative Estimate Of Drug Likeness（Qed）
0.580