Relationship Network
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1923
- Core Entity Id
- 5326
- Source Entity Count
- 1
- Preferred Name
- 2-hexylpyridine
- Name En
- Pubchem Id
- 70797
- Smiles Canonical
- CCCCCCC1=CC=CC=N1
- Molecular Formula
- C11H17N
- Molecular Weight
- 163.2640
- Inchikey
- NZLJDTKLZIMONR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H17N/c1-2-3-4-5-8-11-9-6-7-10-12-11/h6-7,9-10H,2-5,8H2,1H3
- Isomeric Smiles
- CCCCCCC1=CC=CC=N1
- Cas Id
- 1129-69-7
- Ob Score
- 55.2510
- Mol Logp
- 3.2044
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Hexylpyridine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Hexylpyridine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Hexylpyridine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Hexylpyridine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-hexylpyridine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-hexylpyridine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1129-69-7
Role
alias
Source
TCMBank
Preferred
No
Name
1129-69-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
1129-69-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(n-Hexyl)pyridine
Role
alias
Source
TCMBank
Preferred
No
Name
2-HEXYL-PYRIDINE
Role
alias
Source
HERB_v2
Preferred
No
Name
2-HEXYL-PYRIDINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-n-Hexylpyridine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-n-Hexylpyridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-20-06-00161 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-24115
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-24115
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-24115
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0114710
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0114710
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0114710
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 214-454-4
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 214-454-4
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 214-454-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyridine, 2-(n-hexyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyridine, 2-(n-hexyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyridine, 2-hexyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyridine, 2-hexyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Pyridine, 2-hexyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
ST5410108
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01666559
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1129-69-72-(n-Hexyl)pyridine2-HEXYL-PYRIDINE2-n-Hexylpyridine5-20-06-00161 (Beilstein Handbook Reference)AI3-24115BRN 0114710EINECS 214-454-4Pyridine, 2-(n-hexyl)-Pyridine, 2-hexyl-ST5410108ZINC01666559
Cross References
Trusted external identifiers retained for this final record.
Cas
1129-69-7
Herb
HBIN005697
Tcmsp
MOL010884
Sym Map
SMIT11857
Pub Chem
70797
Tcmbank
TCMBANKIN035849
Etcm Ingredient
2-Hexylpyridine
Itcmdb Generated
ITX-INGREDIENT-9E21CD90708D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C11H17N/c1-2-3-4-5-8-11-9-6-7-10-12-11/h6-7,9-10H,2-5,8H2,1H3
Mol Wt
163.264
Cas Id
1129-69-7
Smiles
CCCCCCC1=CC=CC=N1
Mol Log P
3.204400000000001
Version
v1,v2
In Ch Ikey
NZLJDTKLZIMONR-UHFFFAOYSA-N
Ob Score
55.2509818355.25098255.251
Suppress
0
Num Hdonors
0
Drug Likeness
0.607
Num Hacceptors
1
Isomeric Smiles
CCCCCCC1=CC=CC=N1
Molecule Weight
163.29
Canonical Smiles
CCCCCCC1=CC=CC=N1
Herb Alias Names
1129-69-7Pyridine, 2-hexyl-2-n-Hexylpyridine2-(n-Hexyl)pyridine2-HEXYL-PYRIDINEEINECS 214-454-4BRN 0114710AI3-24115Pyridine, 2-(n-hexyl)-
Molecular Weight
163.140
Molecular Weight
163.26
Molecular Formula
C11H17N
Molecular Formula
C11H17N
Molecular Formula
C11H17N
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.037
Quantitative Estimate Of Drug Likeness（Qed）
0.607