Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35325
- Core Entity Id
- 42453
- Source Entity Count
- 1
- Preferred Name
- Tobacco ene
- Name En
- Pubchem Id
- 3224
- Smiles Canonical
- C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
- Molecular Formula
- C9H6Cl6O3S
- Molecular Weight
- 406.9290
- Inchikey
- RDYMFSUJUZBWLH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2
- Isomeric Smiles
- C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
- Cas Id
- Ob Score
- Mol Logp
- 3.6898
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tobacco Ene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tobacco Ene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tobacco ene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tobacco ene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tobacco ene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
115-29-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
115-29-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoepin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoepin
Role
alias
Source
HERB_v2
Preferred
No
Name
Chlorthiepin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chlorthiepin
Role
alias
Source
HERB_v2
Preferred
No
Name
Devisulphan
Role
alias
Source
HERB_v2
Preferred
No
Name
Devisulphan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Endosulphan
Role
alias
Source
HERB_v2
Preferred
No
Name
Endosulphan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Insectophene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Insectophene
Role
alias
Source
HERB_v2
Preferred
No
Name
Thiodan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thiodan
Role
alias
Source
HERB_v2
Preferred
No
Name
Thionex
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thionex
Role
alias
Source
HERB_v2
Preferred
No
Name
Thiosulfan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thiosulfan
Role
alias
Source
HERB_v2
Preferred
No
Name
endosulfan
Role
alias
Source
HERB_v2
Preferred
No
Name
endosulfan
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
115-29-7BenzoepinChlorthiepinDevisulphanEndosulphanInsectopheneThiodanThionexThiosulfanendosulfan
Cross References
Trusted external identifiers retained for this final record.
Hit
C0042
Herb
HBIN046504
Npass
NPC262768
Tcmid
36340
Sym Map
SMIT27205
Pub Chem
3224
Tcmbank
TCMBANKIN014683
Itcmdb Generated
ITX-INGREDIENT-F5835CDB5C49
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2
Mol Wt
406.9289999999999
Smiles
C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
Mol Log P
3.689800000000001
Version
v2
In Ch Ikey
RDYMFSUJUZBWLH-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.575
Num Hacceptors
3
Isomeric Smiles
C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
Canonical Smiles
C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
Herb Alias Names
endosulfanBenzoepin115-29-7ThiodanThionexThiosulfanChlorthiepinDevisulphanEndosulphanInsectophene
Molecular Formula
C9H6Cl6O3S
Molecular Formula
C9H6Cl6O3S
Num Rotatable Bonds
0