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: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 63191
- Core Entity Id
- 110209
- Source Entity Count
- 1
- Preferred Name
- Benzenepropanoic Acid
- Name En
- Pubchem Id
- 107
- Smiles Canonical
- C1=CC=C(C=C1)CCC(=O)O
- Molecular Formula
- C24H26O13
- Molecular Weight
- 522.1400
- Inchikey
- XMIIGOLPHOKFCH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.8000
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 37.3000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzenepropanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Benzenepropanoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Sym Map
SMIT22551
Etcm Ingredient
Benzenepropanoic acid
Itcmdb Generated
ITX-INGREDIENT-B2CBC8ED5EEAITX-INGREDIENT-B3F7C0582A00
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Version
v2
Suppress
0
Molecular Weight
522.140
Molecular Formula
C24H26O13
Fda Maximum Daily Dose (Fdamdd)
0.007
Quantitative Estimate Of Drug Likeness（Qed）
0.115