Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1901
- Core Entity Id
- 5300
- Source Entity Count
- 1
- Preferred Name
- 2-hexadecanol
- Name En
- Pubchem Id
- 85779
- Smiles Canonical
- CCCCCCCCCCCCCCC(C)O
- Molecular Formula
- C16H34O
- Molecular Weight
- 242.4470
- Inchikey
- FVDRFBGMOWJEOR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H34O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h16-17H,3-15H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCC(C)O
- Cas Id
- 14852-31-4
- Ob Score
- 9.0570
- Mol Logp
- 5.4584
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.4250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Hexadecanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Hexadecanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-hexadecanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-hexadecanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-hexadecanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-hexadecanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
14852-31-4
Role
alias
Source
HERB_v2
Preferred
No
Name
14852-31-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hexadecanol, 99%
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hexadecanol, 99%
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-35278
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-35278
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80871235
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80871235
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 238-917-5
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 238-917-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadecan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadecanol-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecanol-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 87605
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC87605
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
14852-31-42-Hexadecanol, 99%AI3-35278DTXSID80871235EINECS 238-917-5Hexadecan-2-olHexadecanol-2NSC 87605NSC87605
Cross References
Trusted external identifiers retained for this final record.
Cas
14852-31-4
Herb
HBIN005673
Npass
NPC97967
Tcmsp
MOL010087
Sym Map
SMIT11158
Pub Chem
85779
Tcmbank
TCMBANKIN021845
Etcm Ingredient
2-hexadecanol
Itcmdb Generated
ITX-INGREDIENT-135435F85126
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H34O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h16-17H,3-15H2,1-2H3
Mol Wt
242.4469999999999
Cas Id
14852-31-4
Smiles
CCCCCCCCCCCCCCC(C)O
Mol Log P
5.458400000000006
Version
v1,v2
In Ch Ikey
FVDRFBGMOWJEOR-UHFFFAOYSA-N
Ob Score
9.0579.0573059.057305154
Suppress
0
Num Hdonors
1
Drug Likeness
0.425
Num Hacceptors
1
Isomeric Smiles
CCCCCCCCCCCCCCC(C)O
Molecule Weight
242.5
Canonical Smiles
CCCCCCCCCCCCCCC(C)O
Herb Alias Names
14852-31-4Hexadecan-2-olHexadecanol-2EINECS 238-917-5NSC 87605AI3-35278DTXSID80871235NSC876052-Hexadecanol, 99%
Molecular Weight
242.260
Molecular Weight
242.44
Molecular Formula
C16H34O
Molecular Formula
C16H34O
Molecular Formula
C16H34O
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.014
Quantitative Estimate Of Drug Likeness（Qed）
0.425