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
- 39569
- Core Entity Id
- 74783
- Source Entity Count
- 1
- Preferred Name
- 1-iodohexadecane
- Name En
- Pubchem Id
- 11007
- Smiles Canonical
- CCCCCCCCCCCCCCCCI
- Molecular Formula
- C16H33I
- Molecular Weight
- 352.3440
- Inchikey
- KMWHQYDMBYABKL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H33I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCI
- Cas Id
- Ob Score
- Mol Logp
- 6.9027
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.1810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Iodohexadecane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-iodohexadecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-iodohexadecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-iodo-hexadecane
Role
alias
Source
HERB_v2
Preferred
No
Name
1-iodo-hexadecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
40474-98-4
Role
alias
Source
HERB_v2
Preferred
No
Name
40474-98-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
544-77-4
Role
alias
Source
HERB_v2
Preferred
No
Name
544-77-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cetyl iodide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cetyl iodide
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID0049317
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID0049317
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadecane, 1-iodo-
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecane, 1-iodo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadecane, iodo-
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecane, iodo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadecyl iodide
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecyl iodide
Role
alias
Source
itcmdb_public
Preferred
No
Name
JO95X48M8O
Role
alias
Source
HERB_v2
Preferred
No
Name
JO95X48M8O
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cetyl Iodide
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1-iodo-hexadecane40474-98-4544-77-4Cetyl iodideDTXSID0049317Hexadecane, 1-iodo-Hexadecane, iodo-Hexadecyl iodideJO95X48M8O
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002670HBIN002671HBIN020175HBIN029264
Npass
NPC234888
Tcmid
32504357933966140462
Pub Chem
11007
Tcmbank
TCMBANKIN061171
Etcm Ingredient
1-Iodohexadecane
Itcmdb Generated
ITX-INGREDIENT-283580178A59
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H33I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3
Mol Wt
352.3439999999999
Smiles
CCCCCCCCCCCCCCCCI
Mol Log P
6.902700000000006
In Ch Ikey
KMWHQYDMBYABKL-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.181
Num Hacceptors
0
Isomeric Smiles
CCCCCCCCCCCCCCCCI
Canonical Smiles
CCCCCCCCCCCCCCCCI
Herb Alias Names
544-77-4Cetyl iodideHexadecyl iodideHexadecane, 1-iodo-1-iodo-hexadecane40474-98-4JO95X48M8ODTXSID0049317Hexadecane, iodo-
Molecular Weight
352.160
Molecular Weight
352.34 g/mol
Molecular Formula
C16H33I
Molecular Formula
C16H33I
Molecular Formula
C16H33I
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.030
Quantitative Estimate Of Drug Likeness（Qed）
0.181