Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 66100
- Core Entity Id
- 128749
- Source Entity Count
- 1
- Preferred Name
- 1,3-dimethylnaphthalene
- Name En
- Pubchem Id
- 11327
- Smiles Canonical
- CC1=CC2=CC=CC=C2C(=C1)C
- Molecular Formula
- C12H12
- Molecular Weight
- 156.0900
- Inchikey
- QHJMFSMPSZREIF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.4000
- 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
1,3-dimethylnaphthalene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
1,3-dimethylnaphthalene
Itcmdb Generated
ITX-INGREDIENT-E0C1BDBD0A50
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
156.090
Molecular Formula
C12H12
Fda Maximum Daily Dose (Fdamdd)
0.672
Quantitative Estimate Of Drug Likeness（Qed）
0.548