Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 3Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 70302
- Core Entity Id
- 132951
- Source Entity Count
- 1
- Preferred Name
- benzbromarone
- Name En
- Pubchem Id
- 2333
- Smiles Canonical
- CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)Br)O)Br
- Molecular Formula
- C17H12Br2O3
- Molecular Weight
- 421.9200
- Inchikey
- WHQCHUCQKNIQEC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 5.7000
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 50.4000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
benzbromarone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
benzbromarone
Itcmdb Generated
ITX-INGREDIENT-C9B18465404E
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
421.920
Molecular Formula
C17H12Br2O3
Fda Maximum Daily Dose (Fdamdd)
0.179
Quantitative Estimate Of Drug Likeness（Qed）
0.569