Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 71500
- Core Entity Id
- 134149
- Source Entity Count
- 1
- Preferred Name
- dibutyl fumarate
- Name En
- Pubchem Id
- 5271570
- Smiles Canonical
- CCCCOC(=O)C=CC(=O)OCCCC
- Molecular Formula
- C12H20O4
- Molecular Weight
- 228.1400
- Inchikey
- JBSLOWBPDRZSMB-BQYQJAHWSA-N
- Inchi
- InChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7+
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.7000
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 10
- Drug Likeness
- Polar Surface Area
- 52.6000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
dibutyl fumarate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
dibutyl fumarate
Itcmdb Generated
ITX-INGREDIENT-AB3F51252A01
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
228.140
Molecular Formula
C12H20O4
Fda Maximum Daily Dose (Fdamdd)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.363