Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Meta-analysis: 12Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5986
- Core Entity Id
- 9838
- Source Entity Count
- 1
- Preferred Name
- 4-hexyl alcohol acetate
- Name En
- Pubchem Id
- 9552079
- Smiles Canonical
- C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl
- Molecular Formula
- C22H30Cl2N10
- Molecular Weight
- 505.4580
- Inchikey
- GHXZTYHSJHQHIJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
- Isomeric Smiles
- C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(/N=C(/NC2=CC=C(C=C2)Cl)\N)N)N)/N)Cl
- Cas Id
- Ob Score
- Mol Logp
- 3.3366
- Num H Donors
- 6
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4- Hexyl Alcohol Acetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4- Hexyl Alcohol Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4- hexyl alcohol acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-hexyl alcohol acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-hexyl alcohol acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
55-56-1
Role
alias
Source
HERB_v2
Preferred
No
Name
55-56-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chlorhexidin
Role
alias
Source
HERB_v2
Preferred
No
Name
Chlorhexidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chlorhexidin [Czech]
Role
alias
Source
HERB_v2
Preferred
No
Name
Chlorhexidin [Czech]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chlorhexidinum
Role
alias
Source
HERB_v2
Preferred
No
Name
Chlorhexidinum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cloresidina [DCIT]
Role
alias
Source
HERB_v2
Preferred
No
Name
Cloresidina [DCIT]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fimeil
Role
alias
Source
HERB_v2
Preferred
No
Name
Fimeil
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadol
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rotersept
Role
alias
Source
HERB_v2
Preferred
No
Name
Rotersept
Role
alias
Source
itcmdb_public
Preferred
No
Name
Soretol
Role
alias
Source
HERB_v2
Preferred
No
Name
Soretol
Role
alias
Source
itcmdb_public
Preferred
No
Name
chlorhexidine
Role
alias
Source
HERB_v2
Preferred
No
Name
chlorhexidine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4- Hexyl Alcohol Acetate55-56-1ChlorhexidinChlorhexidin [Czech]ChlorhexidinumCloresidina [DCIT]FimeilHexadolRoterseptSoretolchlorhexidine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010418
Tcmid
37674
Sym Map
SMIT21457
Pub Chem
9552079
Tcmbank
TCMBANKIN025272
Itcmdb Generated
ITX-INGREDIENT-E70C5FADF67A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
Mol Wt
505.4580000000001
Smiles
C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl
Mol Log P
3.3366
Version
v2
In Ch Ikey
GHXZTYHSJHQHIJ-UHFFFAOYSA-N
Suppress
0
Num Hdonors
6
Drug Likeness
0.173
Num Hacceptors
2
Isomeric Smiles
C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(/N=C(/NC2=CC=C(C=C2)Cl)\N)N)N)/N)Cl
Canonical Smiles
C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl
Herb Alias Names
chlorhexidine55-56-1RoterseptFimeilHexadolSoretolChlorhexidinChlorhexidinumCloresidina [DCIT]Chlorhexidin [Czech]
Molecular Formula
C22H30Cl2N10
Molecular Formula
C22H30Cl2N10
Num Rotatable Bonds
9