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
- 66998
- Core Entity Id
- 129647
- Source Entity Count
- 1
- Preferred Name
- 2,4,6-Trimethyl-benzonitrile
- Name En
- Pubchem Id
- 137649
- Smiles Canonical
- CC1=CC(=C(C(=C1)C)C#N)C
- Molecular Formula
- C10H11N
- Molecular Weight
- 145.0900
- Inchikey
- SNIZBGQMWRHNDY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H11N/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5H,1-3H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.7000
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 23.8000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,4,6-Trimethyl-benzonitrile
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
2,4,6-Trimethyl-benzonitrile
Itcmdb Generated
ITX-INGREDIENT-C4732DF17A0A
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
145.090
Molecular Formula
C10H11N
Fda Maximum Daily Dose (Fdamdd)
0.819
Quantitative Estimate Of Drug Likeness（Qed）
0.550