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
- 68445
- Core Entity Id
- 131094
- Source Entity Count
- 1
- Preferred Name
- 4,5-Dimethyl-2-cyclohexen-1-one
- Name En
- Pubchem Id
- 557506
- Smiles Canonical
- CC1CC(=O)C=CC1C
- Molecular Formula
- C8H12O
- Molecular Weight
- 124.0900
- Inchikey
- XADBPCVQACZOEL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H12O/c1-6-3-4-8(9)5-7(6)2/h3-4,6-7H,5H2,1-2H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.7000
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 17.1000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4,5-Dimethyl-2-cyclohexen-1-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
4,5-Dimethyl-2-cyclohexen-1-one
Itcmdb Generated
ITX-INGREDIENT-137BFF0D5671
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
124.090
Molecular Formula
C8H12O
Fda Maximum Daily Dose (Fdamdd)
0.032
Quantitative Estimate Of Drug Likeness（Qed）
0.451