Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39301
- Core Entity Id
- 72409
- Source Entity Count
- 1
- Preferred Name
- 1-bromotriacontane
- Name En
- Pubchem Id
- 521082
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBr
- Molecular Formula
- C30H61Br
- Molecular Weight
- 501.7220
- Inchikey
- SFVIZKWTUKBDIY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H61Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h2-30H2,1H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBr
- Cas Id
- Ob Score
- Mol Logp
- 12.3240
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 28
- Drug Likeness
- 0.0740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Bromotriacontane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1-Bromotriacontane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-bromotriacontane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-bromotriacontane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-bromotriacontane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-bromotriacontane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-Bromotriacontane #
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Bromotriacontane #
Role
alias
Source
HERB_v2
Preferred
No
Name
4209-22-7
Role
alias
Source
HERB_v2
Preferred
No
Name
4209-22-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-363486
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-363486
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601316056
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601316056
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5575813
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5575813
Role
alias
Source
itcmdb_public
Preferred
No
Name
SFVIZKWTUKBDIY-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
SFVIZKWTUKBDIY-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
Triacontane, 1-bromo-
Role
alias
Source
HERB_v2
Preferred
No
Name
Triacontane, 1-bromo-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Bromotriacontane #4209-22-7DB-363486DTXSID601316056SCHEMBL5575813SFVIZKWTUKBDIY-UHFFFAOYSA-NTriacontane, 1-bromo-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002424
Npass
NPC41489
Tcmid
38116
Sym Map
SMIT20203
Pub Chem
521082
Tcmbank
TCMBANKIN011134
Etcm Ingredient
1-bromotriacontane
Itcmdb Generated
ITX-INGREDIENT-0D3C286DE165ITX-INGREDIENT-C6DEB4C38D9B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H61Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h2-30H2,1H3
Mol Wt
501.7220000000004
Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBr
Mol Log P
12.32399999999998
Version
v2
In Ch Ikey
SFVIZKWTUKBDIY-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.074
Num Hacceptors
0
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBr
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBr
Herb Alias Names
4209-22-7Triacontane, 1-bromo-1-Bromotriacontane #SCHEMBL5575813SFVIZKWTUKBDIY-UHFFFAOYSA-NDTXSID601316056DB-363486
Molecular Weight
500.400
Molecular Weight
501.7 g/mol
Molecular Formula
C30H61Br
Molecular Formula
C30H61Br
Molecular Formula
C30H61Br
Num Rotatable Bonds
28
Fda Maximum Daily Dose (Fdamdd)
0.067
Quantitative Estimate Of Drug Likeness（Qed）
0.074