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
- 66120
- Core Entity Id
- 128769
- Source Entity Count
- 1
- Preferred Name
- 1,4,5-Trimethylnaphthalene
- Name En
- Pubchem Id
- 16478
- Smiles Canonical
- CC1=C2C(=CC=C(C2=CC=C1)C)C
- Molecular Formula
- C13H14
- Molecular Weight
- 170.1100
- Inchikey
- FSAWRQYDMHSDRN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H14/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h4-8H,1-3H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.9000
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,4,5-Trimethylnaphthalene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
1,4,5-Trimethylnaphthalene
Itcmdb Generated
ITX-INGREDIENT-1520966BE5C7
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
170.110
Molecular Formula
C13H14
Fda Maximum Daily Dose (Fdamdd)
0.635
Quantitative Estimate Of Drug Likeness（Qed）
0.564