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: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 66735
- Core Entity Id
- 129384
- Source Entity Count
- 1
- Preferred Name
- 1-Methylpyridinio-3-carboxylate
- Name En
- Pubchem Id
- 5570
- Smiles Canonical
- C[N+]1=CC=CC(=C1)C(=O)[O-]
- Molecular Formula
- C7H7NO2
- Molecular Weight
- 137.0500
- Inchikey
- WWNNZCOKKKDOPX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.2000
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 44.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Methylpyridinio-3-carboxylate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
1-Methylpyridinio-3-carboxylate
Itcmdb Generated
ITX-INGREDIENT-31C2DB697E99
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
137.050
Molecular Formula
C7H7NO2
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.460