Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27556
- Core Entity Id
- 33813
- Source Entity Count
- 1
- Preferred Name
- N-hexyl salicylate
- Name En
- Pubchem Id
- 22629
- Smiles Canonical
- CCCCCCOC(=O)C1=CC=CC=C1O
- Molecular Formula
- C13H18O3
- Molecular Weight
- 222.2840
- Inchikey
- DUKPKQFHJQGTGU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3
- Isomeric Smiles
- CCCCCCOC(=O)C1=CC=CC=C1O
- Cas Id
- Ob Score
- Mol Logp
- 3.1293
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-hexyl salicylate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-hexyl salicylate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
n- hexyl salicylate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Hexyl salicylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hexyl salicylate
Role
alias
Source
HERB_v2
Preferred
No
Name
6259-76-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
6259-76-3
Role
alias
Source
HERB_v2
Preferred
No
Name
8F78EY72YL
Role
alias
Source
HERB_v2
Preferred
No
Name
8F78EY72YL
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 2-hydroxy-, hexyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 2-hydroxy-, hexyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexyl 2-hydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexyl 2-hydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexyl salicylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexyl salicylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexyl salicylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexyl salicylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Salicylic acid, hexyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Salicylic acid, hexyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
n- hexyl salicylate1-Hexyl salicylate6259-76-38F78EY72YLBenzoic acid, 2-hydroxy-, hexyl esterHexyl 2-hydroxybenzoateHexyl salicylateHexyl salicylic acidSalicylic acid, hexyl ester
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036891
Npass
NPC90522
Tcmid
34888
Pub Chem
22629
Tcmbank
TCMBANKIN027677
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3
Mol Wt
222.284
Smiles
CCCCCCOC(=O)C1=CC=CC=C1O
Mol Log P
3.129300000000002
In Ch Ikey
DUKPKQFHJQGTGU-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.594
Num Hacceptors
3
Isomeric Smiles
CCCCCCOC(=O)C1=CC=CC=C1O
Canonical Smiles
CCCCCCOC(=O)C1=CC=CC=C1O
Herb Alias Names
Hexyl salicylateHexyl 2-hydroxybenzoate6259-76-31-Hexyl salicylateBenzoic acid, 2-hydroxy-, hexyl esterSalicylic acid, hexyl esterHexyl salicylic acidSalicylic acid-hexyl ester8F78EY72YL
Molecular Weight
222.28 g/mol
Molecular Formula
C13H18O3
Molecular Formula
C13H18O3
Num Rotatable Bonds
6