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
- 68699
- Core Entity Id
- 131348
- Source Entity Count
- 1
- Preferred Name
- 4-oxoisophorone
- Name En
- Pubchem Id
- 62374
- Smiles Canonical
- CC1=CC(=O)CC(C1=O)(C)C
- Molecular Formula
- C9H12O2
- Molecular Weight
- 152.0800
- Inchikey
- AYJXHIDNNLJQDT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.0000
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 34.1000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-oxoisophorone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
4-oxoisophorone
Itcmdb Generated
ITX-INGREDIENT-2EF850210D1B
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
152.080
Molecular Formula
C9H12O2
Fda Maximum Daily Dose (Fdamdd)
0.367
Quantitative Estimate Of Drug Likeness（Qed）
0.527