Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 67055
- Core Entity Id
- 129704
- Source Entity Count
- 1
- Preferred Name
- 2,5-dimethylbenzoic acid methyl ester
- Name En
- Pubchem Id
- 273300
- Smiles Canonical
- CC1=CC(=C(C=C1)C)C(=O)OC
- Molecular Formula
- C10H12O2
- Molecular Weight
- 164.0800
- Inchikey
- YILVOENZHZWHHK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O2/c1-7-4-5-8(2)9(6-7)10(11)12-3/h4-6H,1-3H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.1000
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 26.3000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,5-dimethylbenzoic acid methyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
2,5-dimethylbenzoic acid methyl ester
Itcmdb Generated
ITX-INGREDIENT-20A7B2B8FD36
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
164.080
Molecular Formula
C10H12O2
Fda Maximum Daily Dose (Fdamdd)
0.037
Quantitative Estimate Of Drug Likeness（Qed）
0.594