Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28992
- Core Entity Id
- 35411
- Source Entity Count
- 1
- Preferred Name
- Palmitonitrile
- Name En
- Pubchem Id
- 69424
- Smiles Canonical
- CCCCCCCCCCCCCCCC#N
- Molecular Formula
- C16H31N
- Molecular Weight
- 237.4310
- Inchikey
- WGXGAUQEMYSVJM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H31N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-15H2,1H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCC#N
- Cas Id
- 629-79-8
- Ob Score
- 9.7960
- Mol Logp
- 5.9913
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.3610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Palmitonitrile
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Palmitonitrile
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Palmitonitrile
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Palmitonitrile
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Palmitonitrile
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-Cyanopentadecane
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Cyanopentadecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Cyanopentadecane
Role
alias
Source
TCMBank
Preferred
No
Name
629-79-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
629-79-8
Role
alias
Source
HERB_v2
Preferred
No
Name
629-79-8
Role
alias
Source
TCMBank
Preferred
No
Name
68002-64-2
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-11234
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-11234
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-11234
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 211-110-5
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 211-110-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 211-110-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecanenitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadecanenitrile
Role
alias
Source
TCMBank
Preferred
No
Name
Hexadecanenitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 2137
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-2137
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC2137
Role
alias
Source
TCMBank
Preferred
No
Name
NU03440G5D
Role
alias
Source
HERB_v2
Preferred
No
Name
NU03440G5D
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nitriles, C16 and C18-unsatd.
Role
alias
Source
TCMBank
Preferred
No
Name
Palmitic acid, nitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
Palmitic acid, nitrile
Role
alias
Source
TCMBank
Preferred
No
Name
Palmitic acid, nitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
Palmitonitrile (8CI)
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Cyanopentadecane629-79-868002-64-2AI3-11234EINECS 211-110-5HexadecanenitrileNSC 2137NSC-2137NSC2137NU03440G5DNitriles, C16 and C18-unsatd.Palmitic acid, nitrilePalmitonitrile (8CI)
Cross References
Trusted external identifiers retained for this final record.
Cas
629-79-8
Herb
HBIN038700
Tcmsp
MOL009725
Sym Map
SMIT10813
Pub Chem
69424
Tcmbank
TCMBANKIN022431
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H31N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-15H2,1H3
Mol Wt
237.4309999999999
Cas Id
629-79-8
Smiles
CCCCCCCCCCCCCCCC#N
Mol Log P
5.991280000000006
Version
v1,v2
In Ch Ikey
WGXGAUQEMYSVJM-UHFFFAOYSA-N
Ob Score
9.7969.7963439.79634339
Suppress
0
Num Hdonors
0
Drug Likeness
0.361
Num Hacceptors
1
Isomeric Smiles
CCCCCCCCCCCCCCCC#N
Molecule Weight
237.48
Canonical Smiles
CCCCCCCCCCCCCCCC#N
Herb Alias Names
Hexadecanenitrile629-79-81-CyanopentadecanePalmitic acid, nitrileNSC 2137EINECS 211-110-5AI3-11234NU03440G5DNSC-2137
Molecular Weight
237.42
Molecular Formula
C16H31N
Molecular Formula
C16H31N
Num Rotatable Bonds
13