Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26705
- Core Entity Id
- 32874
- Source Entity Count
- 1
- Preferred Name
- M-picoline
- Name En
- Pubchem Id
- 7970
- Smiles Canonical
- CC1=CN=CC=C1
- Molecular Formula
- C6H7N
- Molecular Weight
- 93.1290
- Inchikey
- ITQTTZVARXURQS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3
- Isomeric Smiles
- CC1=CN=CC=C1
- Cas Id
- 82005-08-1
- Ob Score
- 73.7530
- Mol Logp
- 1.3900
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
M-Picoline
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
M-Picoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
M-picoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
M-picoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
m-Picoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
m-Picoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
.beta.-Methylpyridine
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-Picoline
Role
alias
Source
TCMBank
Preferred
No
Name
108-99-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
108-99-6
Role
alias
Source
HERB_v2
Preferred
No
Name
108-99-6
Role
alias
Source
TCMBank
Preferred
No
Name
236276_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
3-METHYLPYRIDINE
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Mepy
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methyl pyridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methyl pyridine
Role
alias
Source
TCMBank
Preferred
No
Name
3-Picoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Picoline
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Picoline
Role
alias
Source
TCMBank
Preferred
No
Name
3-Pyridylmethyl radical
Role
alias
Source
TCMBank
Preferred
No
Name
61204-14-6
Role
alias
Source
TCMBank
Preferred
No
Name
80230_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
82005-08-1
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-24110
Role
alias
Source
TCMBank
Preferred
No
Name
B-Picoline
Role
alias
Source
HERB_v2
Preferred
No
Name
B-Picoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 1722
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:39922
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 203-636-9
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 4254
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091447-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCIOpen2_004641
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 18251
Role
alias
Source
TCMBank
Preferred
No
Name
P42053_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
Pyridine, 3-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyridine, 3-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Pyridine, 3-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Methylpyridine
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Methylpyridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Picoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Picoline
Role
alias
Source
HERB_v2
Preferred
No
Name
m-Methylpyridine
Role
alias
Source
HERB_v2
Preferred
No
Name
m-Methylpyridine
Role
alias
Source
TCMBank
Preferred
No
Name
m-Methylpyridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
m-Picoline [UN2313] [Flammable liquid]
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
.beta.-Methylpyridine.beta.-Picoline108-99-6236276_ALDRICH3-METHYLPYRIDINE3-Mepy3-Methyl pyridine3-Picoline3-Pyridylmethyl radical61204-14-680230_FLUKA82005-08-1AI3-24110B-PicolineCCRIS 1722CHEBI:39922EINECS 203-636-9HSDB 4254InChI=1/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1HNCGC00091447-01NCIOpen2_004641NSC 18251P42053_ALDRICHPyridine, 3-methyl-beta-Methylpyridinebeta-Picolinem-Methylpyridinem-Picoline [UN2313] [Flammable liquid]
Cross References
Trusted external identifiers retained for this final record.
Cas
82005-08-1
Herb
HBIN035811
Npass
NPC76540
Tcmsp
MOL007580
Sym Map
SMIT08989
Pub Chem
7970
Tcmbank
TCMBANKIN020794
Etcm Ingredient
m-Picoline
Itcmdb Generated
ITX-INGREDIENT-480485697B8E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3
Mol Wt
93.12899999999998
Cas Id
82005-08-1
Smiles
CC1=CN=CC=C1
Mol Log P
1.39002
Version
v1,v2
In Ch Ikey
ITQTTZVARXURQS-UHFFFAOYSA-N
Ob Score
73.75373.7530525673.753053
Suppress
0
Num Hdonors
0
Drug Likeness
0.472
Num Hacceptors
1
Isomeric Smiles
CC1=CN=CC=C1
Molecule Weight
93.14
Canonical Smiles
CC1=CN=CC=C1
Herb Alias Names
3-METHYLPYRIDINE3-Picoline108-99-6beta-PicolinePyridine, 3-methyl-m-MethylpyridineB-Picolinebeta-Methylpyridine3-Methyl pyridine
Molecular Weight
93.060
Molecular Weight
93.13
Molecular Formula
C6H7N
Molecular Formula
C6H7N
Molecular Formula
C6H7N
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.029
Quantitative Estimate Of Drug Likeness（Qed）
0.472