Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8780
- Core Entity Id
- 12928
- Source Entity Count
- 1
- Preferred Name
- 8-bromo-1,3,4,7-tetrachloro-3,7-dimethyl-1e,5e-octadiene
- Name En
- Pubchem Id
- 6439779
- Smiles Canonical
- CC(CBr)(C=CC(C(C)(C=CCl)Cl)Cl)Cl
- Molecular Formula
- C10H13BrCl4
- Molecular Weight
- 354.9300
- Inchikey
- JQUYRIQWDHGFCY-VNKDHWASSA-N
- Inchi
- InChI=1S/C10H13BrCl4/c1-9(14,7-11)4-3-8(13)10(2,15)5-6-12/h3-6,8H,7H2,1-2H3/b4-3+,6-5+
- Isomeric Smiles
- CC(CBr)(/C=C/C(C(C)(/C=C/Cl)Cl)Cl)Cl
- Cas Id
- Ob Score
- Mol Logp
- 5.2924
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-bromo-1,3,4,7-tetrachloro-3,7-dimethyl-1e,5e-octadiene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-bromo-1,3,4,7-tetrachloro-3,7-dimethyl-1e,5e-octadiene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
8-bromo-1,3,4,7-tetrachloro-3,7-dimethyl-1e,5e-octadiene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,5-Octadiene, 8-bromo-1,3,4,7-tetrachloro-3,7-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-Octadiene, 8-bromo-1,3,4,7-tetrachloro-3,7-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
72719-89-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
72719-89-2
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Bromo-1,3,4,7-tetrachloro-3,7-dimethyl-1,5-octadiene
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Bromo-1,3,4,7-tetrachloro-3,7-dimethyl-1,5-octadiene
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,5-Octadiene, 8-bromo-1,3,4,7-tetrachloro-3,7-dimethyl-72719-89-28-Bromo-1,3,4,7-tetrachloro-3,7-dimethyl-1,5-octadiene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013677
Tcmid
2625
Pub Chem
6439779
Tcmbank
TCMBANKIN040031
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H13BrCl4/c1-9(14,7-11)4-3-8(13)10(2,15)5-6-12/h3-6,8H,7H2,1-2H3/b4-3+,6-5+
Mol Wt
354.9299999999999
Smiles
CC(CBr)(C=CC(C(C)(C=CCl)Cl)Cl)Cl
Mol Log P
5.292400000000002
In Ch Ikey
JQUYRIQWDHGFCY-VNKDHWASSA-N
Mol2 Path
/TCM_database/2007_3d_all/02625.mol2
Reference
5277
Num Hdonors
0
Drug Likeness
0.464
Num Hacceptors
0
Isomeric Smiles
CC(CBr)(/C=C/C(C(C)(/C=C/Cl)Cl)Cl)Cl
Canonical Smiles
CC(CBr)(C=CC(C(C)(C=CCl)Cl)Cl)Cl
Herb Alias Names
8-Bromo-1,3,4,7-tetrachloro-3,7-dimethyl-1,5-octadiene72719-89-21,5-Octadiene, 8-bromo-1,3,4,7-tetrachloro-3,7-dimethyl-
Molecular Formula
C10H13BrCl4
Molecular Formula
C10H13BrCl4
Num Rotatable Bonds
5