Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 67653
- Core Entity Id
- 130302
- Source Entity Count
- 1
- Preferred Name
- 2-phenylethylisothiocyanate
- Name En
- Pubchem Id
- 16741
- Smiles Canonical
- C1=CC=C(C=C1)CCN=C=S
- Molecular Formula
- C9H9NS
- Molecular Weight
- 163.0500
- Inchikey
- IZJDOKYDEWTZSO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.5000
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 44.5000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-phenylethylisothiocyanate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
2-phenylethylisothiocyanate
Itcmdb Generated
ITX-INGREDIENT-3CA74A8225F4
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
163.050
Molecular Formula
C9H9NS
Fda Maximum Daily Dose (Fdamdd)
0.756
Quantitative Estimate Of Drug Likeness（Qed）
0.492