Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1912
- Core Entity Id
- 5312
- Source Entity Count
- 1
- Preferred Name
- 2-hexenyl benzoate
- Name En
- Pubchem Id
- 522631
- Smiles Canonical
- CCCC=CCOC(=O)C1=CC=CC=C1
- Molecular Formula
- C13H16O2
- Molecular Weight
- 204.2690
- Inchikey
- IRWNFSMZBFIURE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h4-10H,2-3,11H2,1H3
- Isomeric Smiles
- CCCC=CCOC(=O)C1=CC=CC=C1
- Cas Id
- Ob Score
- Mol Logp
- 3.1997
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Hexenyl benzoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-hexenyl benzoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-hexenyl benzoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-hexenyl benzoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEBI:228987
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228987
Role
alias
Source
itcmdb_public
Preferred
No
Name
hex-2-enyl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
hex-2-enyl benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-2-Hexenyl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-Hexenyl benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEBI:228987hex-2-enyl benzoatetrans-2-Hexenyl benzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005685
Npass
NPC201877
Tcmid
9525
Pub Chem
522631
Tcmbank
TCMBANKIN004999
Etcm Ingredient
2-Hexenyl benzoate
Itcmdb Generated
ITX-INGREDIENT-5D331333CE36
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h4-10H,2-3,11H2,1H3
Mol Wt
204.269
Smiles
CCCC=CCOC(=O)C1=CC=CC=C1
Mol Log P
3.199700000000002
In Ch Ikey
IRWNFSMZBFIURE-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.544
Num Hacceptors
2
Isomeric Smiles
CCCC=CCOC(=O)C1=CC=CC=C1
Canonical Smiles
CCCC=CCOC(=O)C1=CC=CC=C1
Herb Alias Names
trans-2-Hexenyl benzoatehex-2-enyl benzoateCHEBI:228987
Molecular Weight
204.120
Molecular Formula
C13H16O2
Molecular Formula
C13H16O2
Molecular Formula
C13H16O2
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.011
Quantitative Estimate Of Drug Likeness（Qed）
0.544